FAIRMol

Z19651549

ID 1570

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

SMILES: O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1

Formula: C15H11NO4S | MW: 301.32300000000004

LogP: 3.2140000000000017 | TPSA: 83.56

HBA/HBD: 6/2 | RotB: 4

InChIKey: ROGGOTIFXXGRQN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Sulfide

Ring system

Benzene ×2 Benzoxazole Oxazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.299640-
DOCK_BASE_INTER_RANK-1.359390-
DOCK_BASE_INTER_RANK-1.506730-
DOCK_BASE_INTER_RANK-1.501590-
DOCK_BASE_INTER_RANK-1.405700-
DOCK_BASE_INTER_RANK-1.401640-
DOCK_BASE_INTER_RANK-1.204290-
DOCK_BASE_INTER_RANK-1.543920-
DOCK_BASE_INTER_RANK-0.895968-
DOCK_BASE_INTER_RANK-1.345950-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK-0.109662-
DOCK_FINAL_RANK2.475000-
DOCK_FINAL_RANK1.004658-
DOCK_FINAL_RANK3.544151-
DOCK_FINAL_RANK4.324614-
DOCK_FINAL_RANK2.349941-
DOCK_FINAL_RANK2.635271-
DOCK_FINAL_RANK2.800134-
DOCK_FINAL_RANK1.850798-
DOCK_FINAL_RANK4.842754-
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:ALA1021-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
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:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
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:ILE761-
DOCK_IFP::A:LEU181-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2781-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.651723-
DOCK_MAX_CLASH_OVERLAP0.651630-
DOCK_MAX_CLASH_OVERLAP0.651750-
DOCK_MAX_CLASH_OVERLAP0.651625-
DOCK_MAX_CLASH_OVERLAP0.651651-
DOCK_MAX_CLASH_OVERLAP0.651692-
DOCK_MAX_CLASH_OVERLAP0.651695-
DOCK_MAX_CLASH_OVERLAP0.651741-
DOCK_MAX_CLASH_OVERLAP0.651672-
DOCK_MAX_CLASH_OVERLAP0.651710-
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_RANK-0.123197-
DOCK_PRE_RANK2.454841-
DOCK_PRE_RANK0.987349-
DOCK_PRE_RANK3.521340-
DOCK_PRE_RANK4.308450-
DOCK_PRE_RANK2.321861-
DOCK_PRE_RANK2.605445-
DOCK_PRE_RANK2.783301-
DOCK_PRE_RANK1.836062-
DOCK_PRE_RANK4.823019-
DOCK_PRIMARY_POSE_ID2584-
DOCK_PRIMARY_POSE_ID3246-
DOCK_PRIMARY_POSE_ID4595-
DOCK_PRIMARY_POSE_ID6637-
DOCK_PRIMARY_POSE_ID7991-
DOCK_PRIMARY_POSE_ID8678-
DOCK_PRIMARY_POSE_ID9350-
DOCK_PRIMARY_POSE_ID12746-
DOCK_PRIMARY_POSE_ID13437-
DOCK_PRIMARY_POSE_ID14123-
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_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
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:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU18;A:LEU188;A:LEU226;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:SER111;A:THR184;A:THR195;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:SER46;A:THR74;A:TYR49-
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-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR278;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LYS51;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LYS407;A:PHE396;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2o1)c1ccccc1-
DOCK_SCORE-25.335500-
DOCK_SCORE-27.428600-
DOCK_SCORE-28.696400-
DOCK_SCORE-24.600500-
DOCK_SCORE-25.737000-
DOCK_SCORE-21.564700-
DOCK_SCORE-22.202900-
DOCK_SCORE-31.149300-
DOCK_SCORE-16.119200-
DOCK_SCORE-23.688100-
DOCK_SCORE_INTER-27.292500-
DOCK_SCORE_INTER-28.547100-
DOCK_SCORE_INTER-31.641300-
DOCK_SCORE_INTER-31.533400-
DOCK_SCORE_INTER-29.519600-
DOCK_SCORE_INTER-29.434500-
DOCK_SCORE_INTER-25.290100-
DOCK_SCORE_INTER-32.422400-
DOCK_SCORE_INTER-18.815300-
DOCK_SCORE_INTER-28.265000-
DOCK_SCORE_INTER_KCAL-6.518704-
DOCK_SCORE_INTER_KCAL-6.818361-
DOCK_SCORE_INTER_KCAL-7.557398-
DOCK_SCORE_INTER_KCAL-7.531626-
DOCK_SCORE_INTER_KCAL-7.050638-
DOCK_SCORE_INTER_KCAL-7.030313-
DOCK_SCORE_INTER_KCAL-6.040439-
DOCK_SCORE_INTER_KCAL-7.743961-
DOCK_SCORE_INTER_KCAL-4.493959-
DOCK_SCORE_INTER_KCAL-6.750982-
DOCK_SCORE_INTER_NORM-1.299640-
DOCK_SCORE_INTER_NORM-1.359390-
DOCK_SCORE_INTER_NORM-1.506730-
DOCK_SCORE_INTER_NORM-1.501590-
DOCK_SCORE_INTER_NORM-1.405700-
DOCK_SCORE_INTER_NORM-1.401640-
DOCK_SCORE_INTER_NORM-1.204290-
DOCK_SCORE_INTER_NORM-1.543920-
DOCK_SCORE_INTER_NORM-0.895968-
DOCK_SCORE_INTER_NORM-1.345950-
DOCK_SCORE_INTRA1.957000-
DOCK_SCORE_INTRA1.118580-
DOCK_SCORE_INTRA2.944930-
DOCK_SCORE_INTRA6.932920-
DOCK_SCORE_INTRA3.782660-
DOCK_SCORE_INTRA7.869810-
DOCK_SCORE_INTRA3.087180-
DOCK_SCORE_INTRA1.273050-
DOCK_SCORE_INTRA2.696100-
DOCK_SCORE_INTRA4.576940-
DOCK_SCORE_INTRA_KCAL0.467422-
DOCK_SCORE_INTRA_KCAL0.267168-
DOCK_SCORE_INTRA_KCAL0.703385-
DOCK_SCORE_INTRA_KCAL1.655900-
DOCK_SCORE_INTRA_KCAL0.903473-
DOCK_SCORE_INTRA_KCAL1.879673-
DOCK_SCORE_INTRA_KCAL0.737361-
DOCK_SCORE_INTRA_KCAL0.304063-
DOCK_SCORE_INTRA_KCAL0.643953-
DOCK_SCORE_INTRA_KCAL1.093184-
DOCK_SCORE_INTRA_NORM0.093190-
DOCK_SCORE_INTRA_NORM0.053266-
DOCK_SCORE_INTRA_NORM0.140235-
DOCK_SCORE_INTRA_NORM0.330139-
DOCK_SCORE_INTRA_NORM0.180126-
DOCK_SCORE_INTRA_NORM0.374753-
DOCK_SCORE_INTRA_NORM0.147009-
DOCK_SCORE_INTRA_NORM0.060622-
DOCK_SCORE_INTRA_NORM0.128386-
DOCK_SCORE_INTRA_NORM0.217949-
DOCK_SCORE_KCAL-6.051283-
DOCK_SCORE_KCAL-6.551211-
DOCK_SCORE_KCAL-6.854020-
DOCK_SCORE_KCAL-5.875731-
DOCK_SCORE_KCAL-6.147180-
DOCK_SCORE_KCAL-5.150642-
DOCK_SCORE_KCAL-5.303074-
DOCK_SCORE_KCAL-7.439886-
DOCK_SCORE_KCAL-3.850006-
DOCK_SCORE_KCAL-5.657808-
DOCK_SCORE_NORM-1.206450-
DOCK_SCORE_NORM-1.306120-
DOCK_SCORE_NORM-1.366500-
DOCK_SCORE_NORM-1.171450-
DOCK_SCORE_NORM-1.225570-
DOCK_SCORE_NORM-1.026890-
DOCK_SCORE_NORM-1.057280-
DOCK_SCORE_NORM-1.483300-
DOCK_SCORE_NORM-0.767583-
DOCK_SCORE_NORM-1.128010-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_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_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
DOCK_SOURCE_FORMULAC15H11NO4S-
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_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_LOGP3.214000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_MW301.323000-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
DOCK_SOURCE_NAMEZ19651549-
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_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_SOURCE_TPSA83.560000-
DOCK_STRAIN_DELTA9.264376-
DOCK_STRAIN_DELTA16.083126-
DOCK_STRAIN_DELTA13.411450-
DOCK_STRAIN_DELTA18.318174-
DOCK_STRAIN_DELTA12.239169-
DOCK_STRAIN_DELTA22.246759-
DOCK_STRAIN_DELTA23.433655-
DOCK_STRAIN_DELTA12.931691-
DOCK_STRAIN_DELTA10.677661-
DOCK_STRAIN_DELTA15.704499-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS301.040878832Da
FORMULAC15H11NO4S-
HBA6-
HBD2-
LOGP3.2140000000000017-
MOL_WEIGHT301.32300000000004g/mol
QED_SCORE0.4371648438849645-
ROTATABLE_BONDS4-
TPSA83.56A^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
T04 T04 selection_import_t04 1
native pose available
 -0.10966209886901078 -25.3355 13 0.68 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.0046581056658084 -28.6964 13 0.68 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.8507984583927155 -16.1192 5 0.62 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.3499413020302247 -21.5647 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.4750002428206046 -27.4286 10 0.59 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.63527126834114 -22.2029 8 0.53 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.800134034659489 -31.1493 6 0.22 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.544151329633376 -24.6005 16 0.94 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.324614488326156 -25.737 14 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.84275437333706 -23.6881 13 0.93 - Best 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
551 -0.10966209886901078 -1.29964 -25.3355 2 13 13 0.68 0.00 0.00 0.20 - no geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes 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
532 1.0046581056658084 -1.50673 -28.6964 8 13 13 0.68 0.50 0.40 0.40 - no geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes 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
558 1.8507984583927155 -0.895968 -16.1192 6 7 5 0.62 0.00 0.00 0.00 - no geometry warning; 7 clashes; 1 protein clash 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
548 2.3499413020302247 -1.40164 -21.5647 7 21 15 0.79 0.44 0.43 0.57 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.2 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
536 2.4750002428206046 -1.35939 -27.4286 11 16 10 0.59 0.57 0.50 0.60 - no geometry warning; 8 clashes; 1 protein clash; 5 cofactor-context 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
542 2.63527126834114 -1.20429 -22.2029 6 11 8 0.53 0.00 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.4 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
545 2.800134034659489 -1.54392 -31.1493 11 17 6 0.22 0.00 0.20 0.25 - no geometry warning; 7 clashes; 2 protein clashes; 1 severe cofactor-context clash 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
541 3.544151329633376 -1.50159 -24.6005 12 18 16 0.94 0.54 0.55 0.73 - no geometry warning; 6 clashes; 2 protein clashes 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
539 4.324614488326156 -1.4057 -25.737 10 16 14 0.88 0.33 0.40 0.50 - no geometry warning; 6 clashes; 3 protein clashes 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
565 4.84275437333706 -1.34595 -23.6881 11 16 13 0.93 0.58 0.67 0.75 - no geometry warning; 7 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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