FAIRMol

OHD_MAC_75

ID 171

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (42)
2D structure

SMILES: COc1ccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)cc1

Formula: C20H17N7O3 | MW: 403.40200000000016

LogP: 3.029200000000001 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 6

InChIKey: HGMPCLIQXJJCAM-YCPBAFNGSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.724578-
DOCK_BASE_INTER_RANK-1.020070-
DOCK_BASE_INTER_RANK-0.989104-
DOCK_BASE_INTER_RANK-0.644513-
DOCK_BASE_INTER_RANK-1.044890-
DOCK_BASE_INTER_RANK-0.600199-
DOCK_BASE_INTER_RANK-0.859931-
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_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.430255-
DOCK_FINAL_RANK6.341677-
DOCK_FINAL_RANK5.188800-
DOCK_FINAL_RANK7.684934-
DOCK_FINAL_RANK6.616379-
DOCK_FINAL_RANK5.881722-
DOCK_FINAL_RANK8.319479-
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_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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1701-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP841-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.677242-
DOCK_MAX_CLASH_OVERLAP0.717810-
DOCK_MAX_CLASH_OVERLAP0.677319-
DOCK_MAX_CLASH_OVERLAP0.679695-
DOCK_MAX_CLASH_OVERLAP0.676729-
DOCK_MAX_CLASH_OVERLAP0.679439-
DOCK_MAX_CLASH_OVERLAP0.677022-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.714577-
DOCK_PRE_RANK5.127409-
DOCK_PRE_RANK4.155549-
DOCK_PRE_RANK7.029794-
DOCK_PRE_RANK5.038686-
DOCK_PRE_RANK5.273643-
DOCK_PRE_RANK6.439522-
DOCK_PRIMARY_POSE_ID2448-
DOCK_PRIMARY_POSE_ID11382-
DOCK_PRIMARY_POSE_ID14043-
DOCK_PRIMARY_POSE_ID16623-
DOCK_PRIMARY_POSE_ID26718-
DOCK_PRIMARY_POSE_ID33996-
DOCK_PRIMARY_POSE_ID51514-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP84;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ALA41;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-17.377700-
DOCK_SCORE-24.053000-
DOCK_SCORE-28.858900-
DOCK_SCORE-17.144700-
DOCK_SCORE-25.913200-
DOCK_SCORE-16.551500-
DOCK_SCORE-21.924700-
DOCK_SCORE_INTER-21.737300-
DOCK_SCORE_INTER-30.602000-
DOCK_SCORE_INTER-29.673100-
DOCK_SCORE_INTER-19.335400-
DOCK_SCORE_INTER-31.346600-
DOCK_SCORE_INTER-18.006000-
DOCK_SCORE_INTER-25.797900-
DOCK_SCORE_INTER_KCAL-5.191867-
DOCK_SCORE_INTER_KCAL-7.309165-
DOCK_SCORE_INTER_KCAL-7.087301-
DOCK_SCORE_INTER_KCAL-4.618183-
DOCK_SCORE_INTER_KCAL-7.487010-
DOCK_SCORE_INTER_KCAL-4.300661-
DOCK_SCORE_INTER_KCAL-6.161725-
DOCK_SCORE_INTER_NORM-0.724578-
DOCK_SCORE_INTER_NORM-1.020070-
DOCK_SCORE_INTER_NORM-0.989104-
DOCK_SCORE_INTER_NORM-0.644513-
DOCK_SCORE_INTER_NORM-1.044890-
DOCK_SCORE_INTER_NORM-0.600199-
DOCK_SCORE_INTER_NORM-0.859931-
DOCK_SCORE_INTRA4.359650-
DOCK_SCORE_INTRA6.548990-
DOCK_SCORE_INTRA0.814205-
DOCK_SCORE_INTRA2.190690-
DOCK_SCORE_INTRA5.433390-
DOCK_SCORE_INTRA1.454440-
DOCK_SCORE_INTRA3.873280-
DOCK_SCORE_INTRA_KCAL1.041285-
DOCK_SCORE_INTRA_KCAL1.564200-
DOCK_SCORE_INTRA_KCAL0.194470-
DOCK_SCORE_INTRA_KCAL0.523238-
DOCK_SCORE_INTRA_KCAL1.297743-
DOCK_SCORE_INTRA_KCAL0.347387-
DOCK_SCORE_INTRA_KCAL0.925117-
DOCK_SCORE_INTRA_NORM0.145322-
DOCK_SCORE_INTRA_NORM0.218300-
DOCK_SCORE_INTRA_NORM0.027140-
DOCK_SCORE_INTRA_NORM0.073023-
DOCK_SCORE_INTRA_NORM0.181113-
DOCK_SCORE_INTRA_NORM0.048481-
DOCK_SCORE_INTRA_NORM0.129109-
DOCK_SCORE_KCAL-4.150594-
DOCK_SCORE_KCAL-5.744963-
DOCK_SCORE_KCAL-6.892833-
DOCK_SCORE_KCAL-4.094943-
DOCK_SCORE_KCAL-6.189264-
DOCK_SCORE_KCAL-3.953260-
DOCK_SCORE_KCAL-5.236627-
DOCK_SCORE_NORM-0.579256-
DOCK_SCORE_NORM-0.801767-
DOCK_SCORE_NORM-0.961964-
DOCK_SCORE_NORM-0.571490-
DOCK_SCORE_NORM-0.863774-
DOCK_SCORE_NORM-0.551718-
DOCK_SCORE_NORM-0.730822-
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_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_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_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_NAMEOHD_MAC_75-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_STRAIN_DELTA23.927967-
DOCK_STRAIN_DELTA32.237788-
DOCK_STRAIN_DELTA29.220840-
DOCK_STRAIN_DELTA22.918995-
DOCK_STRAIN_DELTA38.294892-
DOCK_STRAIN_DELTA22.134660-
DOCK_STRAIN_DELTA43.332615-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS403.139287404Da
FORMULAC20H17N7O3-
HBA10-
HBD4-
LOGP3.029200000000001-
MOL_WEIGHT403.40200000000016g/mol
QED_SCORE0.21732165691561672-
ROTATABLE_BONDS6-
TPSA137.67000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 4.43025476137173 -17.3777 16 0.76 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 5.188799712693009 -28.8589 10 0.53 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 5.881722433582309 -16.5515 10 0.77 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 6.341676698106401 -24.053 15 0.79 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 6.616379416893809 -25.9132 15 0.79 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 7.684934071764042 -17.1447 12 0.57 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 8.319479369242973 -21.9247 13 0.93 - Best pose
T02 — T02 6 poses · report dockmulti_91311c650f2e_T02
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
2448 4.43025476137173 -0.724578 -17.3777 4 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 23.9 Open pose
2446 4.811263535841935 -0.838167 -22.8722 2 18 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 23.6 Open pose
2443 5.391074974530297 -0.757442 -18.1365 1 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 43.5 Open pose
2445 5.858421286376118 -0.717704 -17.3808 3 17 16 0.76 0.40 0.40 0.40 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 24.5 Open pose
2444 14.339589112904978 -0.840555 -18.1266 7 17 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 32.4 Open pose
2447 14.780817739108691 -0.828759 -22.1668 6 15 10 0.48 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 5 protein clashes; high strain Δ 28.0 Open pose
T08 — T08 6 poses · report dockmulti_91311c650f2e_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
1190 5.188799712693009 -0.989104 -28.8589 11 16 10 0.53 0.50 0.40 0.60 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 29.2 Open pose
1187 5.896663796908923 -1.03069 -24.8004 6 18 12 0.63 0.33 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 32.4 Open pose
1185 7.004903273740248 -1.06544 -29.1684 8 18 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.5 Open pose
1188 9.835762576659484 -1.01183 -25.6227 9 16 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 30.5 Open pose
1189 13.23969207115157 -1.12038 -30.2922 6 18 11 0.58 0.33 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 26.0 Open pose
1186 14.338220256165153 -0.942833 -20.5796 6 17 10 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 5 protein clashes; high strain Δ 33.7 Open pose
T15 — T15 6 poses · report dockmulti_91311c650f2e_T15
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
3154 5.881722433582309 -0.600199 -16.5515 3 19 10 0.77 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 22.1 Open pose
3155 6.280535576007522 -0.803675 -22.5539 5 17 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.0 Open pose
3156 7.566879764507743 -0.671574 -14.0023 6 16 10 0.77 - - - - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 37.7 Open pose
3153 7.731428286409812 -0.70986 -17.5169 5 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.3 Open pose
3157 10.030458887014385 -0.647889 -14.807 3 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 44.4 Open pose
3152 10.18413460686104 -0.741307 -15.0785 5 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.2 Open pose
T07 — T07 6 poses · report dockmulti_91311c650f2e_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
944 6.341676698106401 -1.02007 -24.053 9 18 15 0.79 0.67 0.60 0.60 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 32.2 Open pose
945 7.473452391652232 -0.862383 -17.5648 10 13 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.8 Open pose
947 7.525586097632106 -0.937799 -23.5309 7 15 14 0.74 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 27.2 Open pose
948 8.842389381576252 -0.751559 -21.4708 11 16 13 0.68 0.50 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
943 8.943002869404996 -0.912966 -29.3966 10 14 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 26.7 Open pose
946 11.128849113051963 -0.748415 -15.9143 4 16 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 48.8 Open pose
T13 — T13 6 poses · report dockmulti_91311c650f2e_T13
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
1269 6.616379416893809 -1.04489 -25.9132 11 24 15 0.79 0.56 0.57 0.57 - no geometry warning; 14 clashes; 10 protein contact clashes; high strain Δ 38.3 Open pose
1271 8.762677921882279 -0.767846 -15.3776 12 18 15 0.79 0.56 0.57 0.57 - no geometry warning; 16 clashes; 16 protein contact clashes; high strain Δ 34.7 Open pose
1273 7.997819842706005 -0.787361 -16.7088 6 21 12 0.63 0.22 0.29 0.29 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.0 Open pose
1270 8.799021362722794 -0.926116 -20.2082 7 20 14 0.74 0.44 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 37.7 Open pose
1274 8.807534272336433 -0.919791 -28.4259 13 22 16 0.84 0.33 0.43 0.43 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.8 Open pose
1272 12.868686833401883 -0.93907 -20.147 15 22 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 54.4 Open pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_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
1426 7.684934071764042 -0.644513 -17.1447 7 14 12 0.57 0.14 0.17 0.17 - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 22.9 Open pose
1427 7.72103723091868 -0.725593 -19.9932 5 16 12 0.57 0.14 0.17 0.17 - no geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 24.6 Open pose
1423 7.137169865838878 -0.81878 -19.5886 7 14 11 0.52 0.14 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 26.3 Open pose
1424 10.495114906518236 -0.758356 -13.5057 4 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.3 Open pose
1422 10.978468598909217 -0.892376 -24.7512 6 16 11 0.52 0.29 0.33 0.33 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 41.7 Open pose
1425 14.464209250979884 -0.827027 -23.8307 7 14 10 0.48 0.29 0.33 0.33 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 38.0 Open pose
T21 — T21 6 poses · report dockmulti_91311c650f2e_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
1658 8.319479369242973 -0.859931 -21.9247 14 17 13 0.93 0.50 0.67 0.75 - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 43.3 Open pose
1659 7.581017482944879 -0.782979 -18.653 11 15 13 0.93 0.50 0.78 0.88 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 31.3 Open pose
1656 8.75904607583594 -0.819234 -16.5479 14 15 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
1657 8.924955649897983 -0.782984 -15.3845 8 16 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 38.9 Open pose
1660 10.117558515744099 -0.888167 -19.7996 13 17 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 38.9 Open pose
1655 14.737981827982527 -0.953864 -21.2357 13 16 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 44.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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