FAIRMol

MK215

ID 980

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

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1cnnn1CCc1cc(O)cc(O)c1)O2

Formula: C23H27N3O4 | MW: 409.48600000000016

LogP: 3.8032600000000025 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: PLWJVAUPROOFIG-HSZRJFAPSA-N

Recognized patterns

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

Bio motif

Hydroquinone Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.919315-
DOCK_BASE_INTER_RANK-0.926625-
DOCK_BASE_INTER_RANK-0.975337-
DOCK_BASE_INTER_RANK-0.948161-
DOCK_BASE_INTER_RANK-1.045920-
DOCK_BASE_INTER_RANK-1.043570-
DOCK_BASE_INTER_RANK-1.084580-
DOCK_BASE_INTER_RANK-1.052600-
DOCK_BASE_INTER_RANK-0.650510-
DOCK_BASE_INTER_RANK-0.841824-
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_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.987201-
DOCK_FINAL_RANK3.260669-
DOCK_FINAL_RANK3.466784-
DOCK_FINAL_RANK2.863445-
DOCK_FINAL_RANK1.842860-
DOCK_FINAL_RANK3.216929-
DOCK_FINAL_RANK4.503406-
DOCK_FINAL_RANK2.770562-
DOCK_FINAL_RANK2.546775-
DOCK_FINAL_RANK4.189070-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1151-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
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:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.611533-
DOCK_MAX_CLASH_OVERLAP0.660784-
DOCK_MAX_CLASH_OVERLAP0.611454-
DOCK_MAX_CLASH_OVERLAP0.611429-
DOCK_MAX_CLASH_OVERLAP0.611429-
DOCK_MAX_CLASH_OVERLAP0.611404-
DOCK_MAX_CLASH_OVERLAP0.611419-
DOCK_MAX_CLASH_OVERLAP0.611419-
DOCK_MAX_CLASH_OVERLAP0.611417-
DOCK_MAX_CLASH_OVERLAP0.611491-
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_RANK2.967759-
DOCK_PRE_RANK3.212002-
DOCK_PRE_RANK3.424931-
DOCK_PRE_RANK2.827700-
DOCK_PRE_RANK1.817033-
DOCK_PRE_RANK3.188472-
DOCK_PRE_RANK4.471327-
DOCK_PRE_RANK2.742566-
DOCK_PRE_RANK2.514244-
DOCK_PRE_RANK4.165361-
DOCK_PRIMARY_POSE_ID1005-
DOCK_PRIMARY_POSE_ID1680-
DOCK_PRIMARY_POSE_ID2957-
DOCK_PRIMARY_POSE_ID6308-
DOCK_PRIMARY_POSE_ID7685-
DOCK_PRIMARY_POSE_ID8336-
DOCK_PRIMARY_POSE_ID9117-
DOCK_PRIMARY_POSE_ID12469-
DOCK_PRIMARY_POSE_ID13197-
DOCK_PRIMARY_POSE_ID13843-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE115;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE284;A:PHE383;A:PRO338;A:SER282;A:THR241;A:THR285;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:GLY196;C:GLY197;C:GLY286;C:LEU227;C:LEU332;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2nncc2C2CCc3ccccc3O2)cc1-
DOCK_SCORE-25.698200-
DOCK_SCORE-22.623300-
DOCK_SCORE-23.007800-
DOCK_SCORE-19.891300-
DOCK_SCORE-26.555400-
DOCK_SCORE-26.457700-
DOCK_SCORE-27.393700-
DOCK_SCORE-28.622000-
DOCK_SCORE-15.854100-
DOCK_SCORE-23.025100-
DOCK_SCORE_INTER-27.579500-
DOCK_SCORE_INTER-27.798800-
DOCK_SCORE_INTER-29.260100-
DOCK_SCORE_INTER-28.444800-
DOCK_SCORE_INTER-31.377600-
DOCK_SCORE_INTER-31.307200-
DOCK_SCORE_INTER-32.537300-
DOCK_SCORE_INTER-31.577900-
DOCK_SCORE_INTER-19.515300-
DOCK_SCORE_INTER-25.254700-
DOCK_SCORE_INTER_KCAL-6.587253-
DOCK_SCORE_INTER_KCAL-6.639632-
DOCK_SCORE_INTER_KCAL-6.988658-
DOCK_SCORE_INTER_KCAL-6.793927-
DOCK_SCORE_INTER_KCAL-7.494414-
DOCK_SCORE_INTER_KCAL-7.477599-
DOCK_SCORE_INTER_KCAL-7.771404-
DOCK_SCORE_INTER_KCAL-7.542255-
DOCK_SCORE_INTER_KCAL-4.661151-
DOCK_SCORE_INTER_KCAL-6.031984-
DOCK_SCORE_INTER_NORM-0.919315-
DOCK_SCORE_INTER_NORM-0.926625-
DOCK_SCORE_INTER_NORM-0.975337-
DOCK_SCORE_INTER_NORM-0.948161-
DOCK_SCORE_INTER_NORM-1.045920-
DOCK_SCORE_INTER_NORM-1.043570-
DOCK_SCORE_INTER_NORM-1.084580-
DOCK_SCORE_INTER_NORM-1.052600-
DOCK_SCORE_INTER_NORM-0.650510-
DOCK_SCORE_INTER_NORM-0.841824-
DOCK_SCORE_INTRA1.881270-
DOCK_SCORE_INTRA5.175450-
DOCK_SCORE_INTRA6.252350-
DOCK_SCORE_INTRA8.553500-
DOCK_SCORE_INTRA4.822220-
DOCK_SCORE_INTRA4.849580-
DOCK_SCORE_INTRA5.143610-
DOCK_SCORE_INTRA2.955920-
DOCK_SCORE_INTRA3.661170-
DOCK_SCORE_INTRA2.229670-
DOCK_SCORE_INTRA_KCAL0.449334-
DOCK_SCORE_INTRA_KCAL1.236136-
DOCK_SCORE_INTRA_KCAL1.493349-
DOCK_SCORE_INTRA_KCAL2.042969-
DOCK_SCORE_INTRA_KCAL1.151768-
DOCK_SCORE_INTRA_KCAL1.158303-
DOCK_SCORE_INTRA_KCAL1.228531-
DOCK_SCORE_INTRA_KCAL0.706010-
DOCK_SCORE_INTRA_KCAL0.874456-
DOCK_SCORE_INTRA_KCAL0.532548-
DOCK_SCORE_INTRA_NORM0.062709-
DOCK_SCORE_INTRA_NORM0.172515-
DOCK_SCORE_INTRA_NORM0.208412-
DOCK_SCORE_INTRA_NORM0.285117-
DOCK_SCORE_INTRA_NORM0.160741-
DOCK_SCORE_INTRA_NORM0.161653-
DOCK_SCORE_INTRA_NORM0.171454-
DOCK_SCORE_INTRA_NORM0.098531-
DOCK_SCORE_INTRA_NORM0.122039-
DOCK_SCORE_INTRA_NORM0.074322-
DOCK_SCORE_KCAL-6.137912-
DOCK_SCORE_KCAL-5.403485-
DOCK_SCORE_KCAL-5.495321-
DOCK_SCORE_KCAL-4.750957-
DOCK_SCORE_KCAL-6.342651-
DOCK_SCORE_KCAL-6.319316-
DOCK_SCORE_KCAL-6.542876-
DOCK_SCORE_KCAL-6.836250-
DOCK_SCORE_KCAL-3.786688-
DOCK_SCORE_KCAL-5.499453-
DOCK_SCORE_NORM-0.856606-
DOCK_SCORE_NORM-0.754110-
DOCK_SCORE_NORM-0.766926-
DOCK_SCORE_NORM-0.663044-
DOCK_SCORE_NORM-0.885179-
DOCK_SCORE_NORM-0.881922-
DOCK_SCORE_NORM-0.913123-
DOCK_SCORE_NORM-0.954066-
DOCK_SCORE_NORM-0.528471-
DOCK_SCORE_NORM-0.767502-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
DOCK_SOURCE_FORMULAC23H27N3O4-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
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_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_LOGP3.803260-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_MW409.486000-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
DOCK_SOURCE_NAMEMK215-
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_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA15.439933-
DOCK_STRAIN_DELTA34.115544-
DOCK_STRAIN_DELTA30.590804-
DOCK_STRAIN_DELTA27.143628-
DOCK_STRAIN_DELTA20.637422-
DOCK_STRAIN_DELTA22.507396-
DOCK_STRAIN_DELTA24.897712-
DOCK_STRAIN_DELTA22.188028-
DOCK_STRAIN_DELTA25.183178-
DOCK_STRAIN_DELTA19.031034-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS409.20015634399994Da
FORMULAC23H27N3O4-
HBA6-
HBD3-
LOGP3.8032600000000025-
MOL_WEIGHT409.48600000000016g/mol
QED_SCORE0.6059275359886755-
ROTATABLE_BONDS4-
TPSA100.63000000000001A^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
T12 T12 selection_import_t12 1
native pose available
 1.8428601500822481 -26.5554 15 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.5467751268775465 -15.8541 7 0.88 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.7705616902011543 -28.622 10 0.37 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.863444887452424 -19.8913 12 0.71 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.987201405603104 -25.6982 17 0.81 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.2169290875610765 -26.4577 14 0.74 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.260669336411137 -22.6233 9 0.45 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.4667837154767405 -23.0078 12 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.189069699505982 -23.0251 13 0.93 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.503406492657552 -27.3937 8 0.53 - Best 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
233 1.8428601500822481 -1.04592 -26.5554 12 16 15 0.94 0.58 0.50 0.50 - no geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 20.6 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
318 2.5467751268775465 -0.65051 -15.8541 4 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 25.2 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
268 2.7705616902011543 -1.0526 -28.622 12 13 10 0.37 0.08 0.20 0.25 - no geometry warning; 10 clashes; 2 protein clashes; 3 severe cofactor-context clashes; moderate strain Δ 22.2 Open pose
T10 — T10 1 poses · report selection_import_t10
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
212 2.863444887452424 -0.948161 -19.8913 14 13 12 0.71 0.46 0.45 0.45 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 27.1 Open pose
T02 — T02 1 poses · report selection_import_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
327 2.987201405603104 -0.919315 -25.6982 7 22 17 0.81 0.60 0.60 0.60 - no geometry warning; 10 clashes; 2 protein clashes Open pose
T13 — T13 1 poses · report selection_import_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
206 3.2169290875610765 -1.04357 -26.4577 9 19 14 0.74 0.22 0.29 0.43 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 22.5 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
325 3.260669336411137 -0.926625 -22.6233 4 13 9 0.45 0.14 0.20 0.20 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 34.1 Open pose
T05 — T05 1 poses · report selection_import_t05
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
247 3.4667837154767405 -0.975337 -23.0078 5 15 12 0.71 0.14 0.17 0.40 - no geometry warning; 12 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 30.6 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
285 4.189069699505982 -0.841824 -23.0251 11 17 13 0.93 0.42 0.56 0.62 - no geometry warning; 12 clashes; 2 protein clashes Open pose
T14 — T14 1 poses · report selection_import_t14
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
309 4.503406492657552 -1.08458 -27.3937 10 15 8 0.53 0.17 0.20 0.40 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 24.9 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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