FAIRMol

Z49734016

ID 331

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

SMILES: Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C\c3cccc(O)c3O)cc2)n1

Formula: C21H20N4O3S | MW: 408.4830000000002

LogP: 3.560840000000002 | TPSA: 107.70000000000002

HBA/HBD: 7/3 | RotB: 6

InChIKey: UYGULAZSTIAFFN-JJFYIABZSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol ×2 Sulfide Imine

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.905103-
DOCK_BASE_INTER_RANK-0.959762-
DOCK_BASE_INTER_RANK-1.214270-
DOCK_BASE_INTER_RANK-1.184000-
DOCK_BASE_INTER_RANK-0.827527-
DOCK_BASE_INTER_RANK-0.924269-
DOCK_BASE_INTER_RANK-0.922927-
DOCK_BASE_INTER_RANK-1.133810-
DOCK_BASE_INTER_RANK-0.960121-
DOCK_BASE_INTER_RANK-0.961824-
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_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK2.169771-
DOCK_FINAL_RANK6.515768-
DOCK_FINAL_RANK4.913413-
DOCK_FINAL_RANK2.353994-
DOCK_FINAL_RANK2.008543-
DOCK_FINAL_RANK1.312077-
DOCK_FINAL_RANK3.929775-
DOCK_FINAL_RANK4.395035-
DOCK_FINAL_RANK1.533836-
DOCK_FINAL_RANK0.654728-
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:ALA101-
DOCK_IFP::A:ALA1021-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
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:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
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:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG921-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
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_OVERLAP0.682830-
DOCK_MAX_CLASH_OVERLAP0.716600-
DOCK_MAX_CLASH_OVERLAP0.681572-
DOCK_MAX_CLASH_OVERLAP0.682984-
DOCK_MAX_CLASH_OVERLAP0.681678-
DOCK_MAX_CLASH_OVERLAP0.681604-
DOCK_MAX_CLASH_OVERLAP0.746455-
DOCK_MAX_CLASH_OVERLAP0.682768-
DOCK_MAX_CLASH_OVERLAP0.683047-
DOCK_MAX_CLASH_OVERLAP0.682780-
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_RANK1.970333-
DOCK_PRE_RANK2.328043-
DOCK_PRE_RANK4.371928-
DOCK_PRE_RANK6.451068-
DOCK_PRE_RANK0.630871-
DOCK_PRE_RANK1.450003-
DOCK_PRE_RANK3.856753-
DOCK_PRE_RANK2.132071-
DOCK_PRE_RANK4.832860-
DOCK_PRE_RANK1.265217-
DOCK_PRIMARY_POSE_ID1278-
DOCK_PRIMARY_POSE_ID12809-
DOCK_PRIMARY_POSE_ID1965-
DOCK_PRIMARY_POSE_ID4664-
DOCK_PRIMARY_POSE_ID611-
DOCK_PRIMARY_POSE_ID8057-
DOCK_PRIMARY_POSE_ID6012-
DOCK_PRIMARY_POSE_ID10113-
DOCK_PRIMARY_POSE_ID8746-
DOCK_PRIMARY_POSE_ID5335-
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_t13-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t08-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:GLY196;C:GLY197;C:GLY229;C:GLY286;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO26;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG92;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG92;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_SCAFFOLDC(=NN=Cc1ccc(CSc2ncccn2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc(CSc2ncccn2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDC(=NN=Cc1ccc(CSc2ncccn2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CSc2ncccn2)cc1-
DOCK_SCORE-20.983300-
DOCK_SCORE-35.552600-
DOCK_SCORE-25.664800-
DOCK_SCORE-29.341000-
DOCK_SCORE-24.472000-
DOCK_SCORE-27.409200-
DOCK_SCORE-29.663700-
DOCK_SCORE-27.701600-
DOCK_SCORE-33.079800-
DOCK_SCORE-27.139600-
DOCK_SCORE_INTER-27.843500-
DOCK_SCORE_INTER-26.248000-
DOCK_SCORE_INTER-26.764900-
DOCK_SCORE_INTER-35.213900-
DOCK_SCORE_INTER-23.998300-
DOCK_SCORE_INTER-32.880500-
DOCK_SCORE_INTER-26.803800-
DOCK_SCORE_INTER-27.833100-
DOCK_SCORE_INTER-34.335900-
DOCK_SCORE_INTER-27.892900-
DOCK_SCORE_INTER_KCAL-8.200992-
DOCK_SCORE_INTER_KCAL-6.647825-
DOCK_SCORE_INTER_KCAL-6.662108-
DOCK_SCORE_INTER_KCAL-8.410699-
DOCK_SCORE_INTER_KCAL-6.650309-
DOCK_SCORE_INTER_KCAL-5.731898-
DOCK_SCORE_INTER_KCAL-7.853376-
DOCK_SCORE_INTER_KCAL-6.392689-
DOCK_SCORE_INTER_KCAL-6.269230-
DOCK_SCORE_INTER_KCAL-6.401980-
DOCK_SCORE_INTER_NORM-0.959762-
DOCK_SCORE_INTER_NORM-0.960121-
DOCK_SCORE_INTER_NORM-0.827527-
DOCK_SCORE_INTER_NORM-0.922927-
DOCK_SCORE_INTER_NORM-1.184000-
DOCK_SCORE_INTER_NORM-0.924269-
DOCK_SCORE_INTER_NORM-0.905103-
DOCK_SCORE_INTER_NORM-0.961824-
DOCK_SCORE_INTER_NORM-1.133810-
DOCK_SCORE_INTER_NORM-1.214270-
DOCK_SCORE_INTRA3.216780-
DOCK_SCORE_INTRA-1.666540-
DOCK_SCORE_INTRA0.753276-
DOCK_SCORE_INTRA0.131556-
DOCK_SCORE_INTRA-1.497510-
DOCK_SCORE_INTRA-1.216630-
DOCK_SCORE_INTRA-0.644345-
DOCK_SCORE_INTRA5.820550-
DOCK_SCORE_INTRA2.134180-
DOCK_SCORE_INTRA1.776020-
DOCK_SCORE_INTRA_KCAL0.509740-
DOCK_SCORE_INTRA_KCAL0.424195-
DOCK_SCORE_INTRA_KCAL-0.357674-
DOCK_SCORE_INTRA_KCAL0.768315-
DOCK_SCORE_INTRA_KCAL-0.398046-
DOCK_SCORE_INTRA_KCAL-0.290587-
DOCK_SCORE_INTRA_KCAL-0.153899-
DOCK_SCORE_INTRA_KCAL0.031422-
DOCK_SCORE_INTRA_KCAL1.390215-
DOCK_SCORE_INTRA_KCAL0.179917-
DOCK_SCORE_INTRA_NORM-0.022219-
DOCK_SCORE_INTRA_NORM-0.041953-
DOCK_SCORE_INTRA_NORM0.073592-
DOCK_SCORE_INTRA_NORM0.200709-
DOCK_SCORE_INTRA_NORM0.061242-
DOCK_SCORE_INTRA_NORM-0.057467-
DOCK_SCORE_INTRA_NORM0.110924-
DOCK_SCORE_INTRA_NORM-0.051638-
DOCK_SCORE_INTRA_NORM0.004536-
DOCK_SCORE_INTRA_NORM0.025975-
DOCK_SCORE_KCAL-6.616416-
DOCK_SCORE_KCAL-5.845039-
DOCK_SCORE_KCAL-8.491596-
DOCK_SCORE_KCAL-6.546578-
DOCK_SCORE_KCAL-7.007980-
DOCK_SCORE_KCAL-6.129935-
DOCK_SCORE_KCAL-7.085056-
DOCK_SCORE_KCAL-5.011777-
DOCK_SCORE_KCAL-6.482185-
DOCK_SCORE_KCAL-7.900978-
DOCK_SCORE_NORM-0.935849-
DOCK_SCORE_NORM-0.955226-
DOCK_SCORE_NORM-1.140680-
DOCK_SCORE_NORM-0.723561-
DOCK_SCORE_NORM-1.022890-
DOCK_SCORE_NORM-1.011760-
DOCK_SCORE_NORM-1.225950-
DOCK_SCORE_NORM-0.884994-
DOCK_SCORE_NORM-0.945145-
DOCK_SCORE_NORM-0.843861-
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_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_FORMULAC21H20N4O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.135640-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP4.135640-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_LOGP4.135640-
DOCK_SOURCE_LOGP3.560840-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_MW408.483000-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
DOCK_SOURCE_NAMEZ49734016-
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_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA111.190000-
DOCK_STRAIN_DELTA48.187859-
DOCK_STRAIN_DELTA28.573953-
DOCK_STRAIN_DELTA45.097614-
DOCK_STRAIN_DELTA19.146773-
DOCK_STRAIN_DELTA18.555590-
DOCK_STRAIN_DELTA41.548716-
DOCK_STRAIN_DELTA20.728410-
DOCK_STRAIN_DELTA28.283049-
DOCK_STRAIN_DELTA49.504686-
DOCK_STRAIN_DELTA33.208205-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT07-
DOCK_TARGETT19-
DOCK_TARGETT02-
DOCK_TARGETT01-
DOCK_TARGETT15-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT12-
DOCK_TARGETT03-
EXACT_MASS408.1256115Da
FORMULAC21H20N4O3S-
HBA7-
HBD3-
LOGP3.560840000000002-
MOL_WEIGHT408.4830000000002g/mol
QED_SCORE0.18923321123526296-
ROTATABLE_BONDS6-
TPSA107.70000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 0.6547279094204518 -33.0798 12 0.63 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.3120767754076195 -29.6637 9 0.33 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.5338364307210228 -35.5526 15 0.79 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.0085429260812084 -27.4092 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.169770923115749 -27.1396 12 0.57 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.3539939501104934 -24.472 12 0.57 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.9297746209403894 -25.6648 8 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.395035279576928 -27.7016 9 0.45 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.913412662238806 -29.341 15 0.79 - Best pose
T12 T12 selection_import_t12 1
native pose available
 6.5157676791760775 -20.9833 15 0.94 - Best 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
594 0.6547279094204518 -1.21427 -33.0798 7 15 12 0.63 0.17 0.20 0.60 - no geometry warning; 12 clashes; 3 protein contact clashes; 3 cofactor-context clashes 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
608 1.3120767754076195 -1.13381 -29.6637 7 12 9 0.33 0.00 0.40 0.50 - no geometry warning; 12 clashes; 6 protein contact clashes; 4 cofactor-context clashes; high strain Δ 33.2 Open 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
601 1.5338364307210228 -1.184 -35.5526 9 21 15 0.79 0.50 0.40 0.40 - no geometry warning; 16 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 49.5 Open pose
T01 — T01 1 poses · report selection_import_t01
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
611 2.0085429260812084 -0.922927 -27.4092 3 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.6 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
600 2.169770923115749 -0.961824 -27.1396 3 15 12 0.57 0.20 0.40 0.40 - no geometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 28.3 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
594 2.3539939501104934 -0.905103 -24.472 7 17 12 0.57 0.29 0.17 0.17 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.7 Open pose
T15 — T15 1 poses · report selection_import_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
627 3.9297746209403894 -0.827527 -25.6648 7 12 8 0.62 - - - - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 45.1 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
610 4.395035279576928 -0.959762 -27.7016 9 15 9 0.45 0.29 0.20 0.20 - no geometry warning; 12 clashes; 3 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
616 4.913412662238806 -0.960121 -29.341 8 21 15 0.79 0.44 0.43 0.57 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 48.2 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
605 6.5157676791760775 -0.924269 -20.9833 10 17 15 0.94 0.33 0.40 0.50 - no geometry warning; 14 clashes; 4 protein clashes; high strain Δ 41.5 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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