FAIRMol

Z49558975

ID 1455

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: CCn1c(C)nc2cc(C(=O)N/N=C\c3ccc(O)c(O)c3O)ccc21

Formula: C18H18N4O4 | MW: 354.3660000000001

LogP: 2.2453200000000013 | TPSA: 119.97000000000003

HBA/HBD: 6/4 | RotB: 4

InChIKey: ACGKZTTVUAVCNN-OCKHKDLRSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.168360-
DOCK_BASE_INTER_RANK-1.067320-
DOCK_BASE_INTER_RANK-1.175510-
DOCK_BASE_INTER_RANK-1.369800-
DOCK_BASE_INTER_RANK-1.024220-
DOCK_BASE_INTER_RANK-1.296690-
DOCK_BASE_INTER_RANK-1.267320-
DOCK_BASE_INTER_RANK-0.924801-
DOCK_BASE_INTER_RANK-1.045600-
DOCK_BASE_INTER_RANK-1.351080-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.730294-
DOCK_FINAL_RANK1.884044-
DOCK_FINAL_RANK0.074677-
DOCK_FINAL_RANK0.316059-
DOCK_FINAL_RANK1.901341-
DOCK_FINAL_RANK3.296573-
DOCK_FINAL_RANK2.460422-
DOCK_FINAL_RANK3.325670-
DOCK_FINAL_RANK4.311541-
DOCK_FINAL_RANK3.947674-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.624557-
DOCK_MAX_CLASH_OVERLAP0.622149-
DOCK_MAX_CLASH_OVERLAP0.622172-
DOCK_MAX_CLASH_OVERLAP0.654062-
DOCK_MAX_CLASH_OVERLAP0.622077-
DOCK_MAX_CLASH_OVERLAP0.622181-
DOCK_MAX_CLASH_OVERLAP0.624178-
DOCK_MAX_CLASH_OVERLAP0.624605-
DOCK_MAX_CLASH_OVERLAP0.624529-
DOCK_MAX_CLASH_OVERLAP0.624553-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.711615-
DOCK_PRE_RANK1.842855-
DOCK_PRE_RANK-0.017147-
DOCK_PRE_RANK0.249865-
DOCK_PRE_RANK1.848030-
DOCK_PRE_RANK3.215855-
DOCK_PRE_RANK2.419819-
DOCK_PRE_RANK3.285669-
DOCK_PRE_RANK4.285531-
DOCK_PRE_RANK3.914091-
DOCK_PRIMARY_POSE_ID1997-
DOCK_PRIMARY_POSE_ID2673-
DOCK_PRIMARY_POSE_ID4707-
DOCK_PRIMARY_POSE_ID5371-
DOCK_PRIMARY_POSE_ID6045-
DOCK_PRIMARY_POSE_ID8091-
DOCK_PRIMARY_POSE_ID12847-
DOCK_PRIMARY_POSE_ID13521-
DOCK_PRIMARY_POSE_ID14207-
DOCK_PRIMARY_POSE_ID14898-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:SER44;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:GLU138;A:HIS105;A:HIS141;A:MET101;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE198;C:PHE367;C:PRO336;C:SER364;C:THR335;C:THR51;C:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:HIS461;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc2[nH]cnc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc2[nH]cnc2c1-
DOCK_SCORE-28.789600-
DOCK_SCORE-30.545000-
DOCK_SCORE-27.970400-
DOCK_SCORE-37.757600-
DOCK_SCORE-25.567700-
DOCK_SCORE-29.672500-
DOCK_SCORE-29.003700-
DOCK_SCORE-16.978000-
DOCK_SCORE-23.758800-
DOCK_SCORE-30.617700-
DOCK_SCORE_INTER-30.377400-
DOCK_SCORE_INTER-27.750400-
DOCK_SCORE_INTER-30.563200-
DOCK_SCORE_INTER-35.614900-
DOCK_SCORE_INTER-26.629700-
DOCK_SCORE_INTER-33.714100-
DOCK_SCORE_INTER-32.950200-
DOCK_SCORE_INTER-24.044800-
DOCK_SCORE_INTER-27.185600-
DOCK_SCORE_INTER-35.128100-
DOCK_SCORE_INTER_KCAL-7.255520-
DOCK_SCORE_INTER_KCAL-6.628072-
DOCK_SCORE_INTER_KCAL-7.299898-
DOCK_SCORE_INTER_KCAL-8.506476-
DOCK_SCORE_INTER_KCAL-6.360397-
DOCK_SCORE_INTER_KCAL-8.052478-
DOCK_SCORE_INTER_KCAL-7.870023-
DOCK_SCORE_INTER_KCAL-5.743004-
DOCK_SCORE_INTER_KCAL-6.493172-
DOCK_SCORE_INTER_KCAL-8.390206-
DOCK_SCORE_INTER_NORM-1.168360-
DOCK_SCORE_INTER_NORM-1.067320-
DOCK_SCORE_INTER_NORM-1.175510-
DOCK_SCORE_INTER_NORM-1.369800-
DOCK_SCORE_INTER_NORM-1.024220-
DOCK_SCORE_INTER_NORM-1.296690-
DOCK_SCORE_INTER_NORM-1.267320-
DOCK_SCORE_INTER_NORM-0.924801-
DOCK_SCORE_INTER_NORM-1.045600-
DOCK_SCORE_INTER_NORM-1.351080-
DOCK_SCORE_INTRA1.587710-
DOCK_SCORE_INTRA-2.794610-
DOCK_SCORE_INTRA2.592800-
DOCK_SCORE_INTRA-2.142720-
DOCK_SCORE_INTRA1.061920-
DOCK_SCORE_INTRA4.041550-
DOCK_SCORE_INTRA3.946480-
DOCK_SCORE_INTRA7.066820-
DOCK_SCORE_INTRA3.426840-
DOCK_SCORE_INTRA4.510390-
DOCK_SCORE_INTRA_KCAL0.379218-
DOCK_SCORE_INTRA_KCAL-0.667481-
DOCK_SCORE_INTRA_KCAL0.619280-
DOCK_SCORE_INTRA_KCAL-0.511780-
DOCK_SCORE_INTRA_KCAL0.253635-
DOCK_SCORE_INTRA_KCAL0.965308-
DOCK_SCORE_INTRA_KCAL0.942601-
DOCK_SCORE_INTRA_KCAL1.687882-
DOCK_SCORE_INTRA_KCAL0.818487-
DOCK_SCORE_INTRA_KCAL1.077289-
DOCK_SCORE_INTRA_NORM0.061066-
DOCK_SCORE_INTRA_NORM-0.107485-
DOCK_SCORE_INTRA_NORM0.099723-
DOCK_SCORE_INTRA_NORM-0.082412-
DOCK_SCORE_INTRA_NORM0.040843-
DOCK_SCORE_INTRA_NORM0.155444-
DOCK_SCORE_INTRA_NORM0.151788-
DOCK_SCORE_INTRA_NORM0.271801-
DOCK_SCORE_INTRA_NORM0.131802-
DOCK_SCORE_INTRA_NORM0.173476-
DOCK_SCORE_KCAL-6.876281-
DOCK_SCORE_KCAL-7.295551-
DOCK_SCORE_KCAL-6.680618-
DOCK_SCORE_KCAL-9.018252-
DOCK_SCORE_KCAL-6.106743-
DOCK_SCORE_KCAL-7.087158-
DOCK_SCORE_KCAL-6.927418-
DOCK_SCORE_KCAL-4.055127-
DOCK_SCORE_KCAL-5.674694-
DOCK_SCORE_KCAL-7.312915-
DOCK_SCORE_NORM-1.107290-
DOCK_SCORE_NORM-1.174810-
DOCK_SCORE_NORM-1.075790-
DOCK_SCORE_NORM-1.452220-
DOCK_SCORE_NORM-0.983375-
DOCK_SCORE_NORM-1.141250-
DOCK_SCORE_NORM-1.115530-
DOCK_SCORE_NORM-0.653001-
DOCK_SCORE_NORM-0.913799-
DOCK_SCORE_NORM-1.177600-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_FORMULAC18H18N4O4-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_LOGP2.820120-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_LOGP2.245320-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_MW354.366000-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_NAMEZ49558975-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA123.460000-
DOCK_SOURCE_TPSA123.460000-
DOCK_SOURCE_TPSA123.460000-
DOCK_SOURCE_TPSA123.460000-
DOCK_SOURCE_TPSA123.460000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA119.970000-
DOCK_SOURCE_TPSA119.970000-
DOCK_STRAIN_DELTA14.735574-
DOCK_STRAIN_DELTA30.231332-
DOCK_STRAIN_DELTA52.652076-
DOCK_STRAIN_DELTA42.198097-
DOCK_STRAIN_DELTA36.372134-
DOCK_STRAIN_DELTA48.254566-
DOCK_STRAIN_DELTA29.911231-
DOCK_STRAIN_DELTA29.578906-
DOCK_STRAIN_DELTA20.771896-
DOCK_STRAIN_DELTA25.837934-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS354.13280505599994Da
FORMULAC18H18N4O4-
HBA6-
HBD4-
LOGP2.2453200000000013-
MOL_WEIGHT354.3660000000001g/mol
QED_SCORE0.3253234939633666-
ROTATABLE_BONDS4-
TPSA119.97000000000003A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 selection_import_t07 1
native pose available
 0.07467650484793296 -27.9704 12 0.63 - Best pose
T08 T08 selection_import_t08 1
native pose available
 0.31605851962409415 -37.7576 10 0.53 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.8840439934935043 -30.545 11 0.58 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.901340798872262 -25.5677 12 0.57 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.4604224930937084 -29.0037 8 0.30 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.296573031191917 -29.6725 15 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.3256697539250615 -16.978 6 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.947674186548834 -30.6177 19 0.90 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.311540670753228 -23.7588 14 1.00 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.7302940548873185 -28.7896 8 0.40 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
644 0.07467650484793296 -1.17551 -27.9704 10 13 12 0.63 0.67 0.60 0.60 - no geometry warning; 6 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 52.7 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
630 0.31605851962409415 -1.3698 -37.7576 13 12 10 0.53 0.67 0.60 0.60 - no geometry warning; 9 clashes; 3 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 42.2 Open pose
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
640 1.8840439934935043 -1.06732 -30.545 4 12 11 0.58 0.33 0.20 0.40 - no geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; high strain Δ 30.2 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
627 1.901340798872262 -1.02422 -25.5677 8 16 12 0.57 0.43 0.67 0.67 - no geometry warning; 7 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 36.4 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
646 2.4604224930937084 -1.26732 -29.0037 10 16 8 0.30 0.25 0.40 0.25 - no geometry warning; 8 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 29.9 Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
639 3.296573031191917 -1.29669 -29.6725 13 18 15 0.94 0.58 0.80 0.80 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 48.3 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
642 3.3256697539250615 -0.924801 -16.978 8 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 29.6 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
660 3.947674186548834 -1.35108 -30.6177 11 20 19 0.90 0.33 0.36 0.45 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 25.8 Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
649 4.311540670753228 -1.0456 -23.7588 12 16 14 1.00 0.58 0.78 0.88 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 20.8 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
642 4.7302940548873185 -1.16836 -28.7896 10 12 8 0.40 0.29 0.20 0.20 - no geometry warning; 9 clashes; 4 protein clashes Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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