FAIRMol

Z18586609

ID 1166

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1

Formula: C23H20N2O3S | MW: 404.49100000000016

LogP: 4.665200000000004 | TPSA: 75.35

HBA/HBD: 5/2 | RotB: 7

InChIKey: NDLKOZVRJISFAO-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Sulfide

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.945349-
DOCK_BASE_INTER_RANK-0.828598-
DOCK_BASE_INTER_RANK-1.109990-
DOCK_BASE_INTER_RANK-1.035560-
DOCK_BASE_INTER_RANK-1.020960-
DOCK_BASE_INTER_RANK-0.835591-
DOCK_BASE_INTER_RANK-0.806499-
DOCK_BASE_INTER_RANK-0.939335-
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_COUNT16.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.697784-
DOCK_FINAL_RANK1.975314-
DOCK_FINAL_RANK1.591674-
DOCK_FINAL_RANK3.948625-
DOCK_FINAL_RANK2.707130-
DOCK_FINAL_RANK4.086565-
DOCK_FINAL_RANK1.157704-
DOCK_FINAL_RANK3.048530-
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_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:ALA151-
DOCK_IFP::A:ALA1621-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3921-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.633317-
DOCK_MAX_CLASH_OVERLAP0.633289-
DOCK_MAX_CLASH_OVERLAP0.633453-
DOCK_MAX_CLASH_OVERLAP0.633405-
DOCK_MAX_CLASH_OVERLAP0.633387-
DOCK_MAX_CLASH_OVERLAP0.633834-
DOCK_MAX_CLASH_OVERLAP0.633320-
DOCK_MAX_CLASH_OVERLAP0.633415-
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_RANK1.666055-
DOCK_PRE_RANK1.940442-
DOCK_PRE_RANK1.569449-
DOCK_PRE_RANK3.907109-
DOCK_PRE_RANK2.673260-
DOCK_PRE_RANK4.030284-
DOCK_PRE_RANK1.142258-
DOCK_PRE_RANK3.029198-
DOCK_PRIMARY_POSE_ID1831-
DOCK_PRIMARY_POSE_ID3815-
DOCK_PRIMARY_POSE_ID5193-
DOCK_PRIMARY_POSE_ID6532-
DOCK_PRIMARY_POSE_ID8567-
DOCK_PRIMARY_POSE_ID9262-
DOCK_PRIMARY_POSE_ID11337-
DOCK_PRIMARY_POSE_ID14021-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR180;A:TYR162;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA162;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
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:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASN327;A:ASP332;A:CYS328;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389;A:VAL392-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PRO340;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG287;A:ARG331;A:ASP330;A:GLY197;A:GLY229;A:GLY286;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccccc1-
DOCK_SCORE-17.447700-
DOCK_SCORE-16.278000-
DOCK_SCORE-27.354800-
DOCK_SCORE-23.196900-
DOCK_SCORE-25.362600-
DOCK_SCORE-19.794300-
DOCK_SCORE-20.957300-
DOCK_SCORE-24.870900-
DOCK_SCORE_INTER-27.415100-
DOCK_SCORE_INTER-24.029300-
DOCK_SCORE_INTER-32.189700-
DOCK_SCORE_INTER-30.031300-
DOCK_SCORE_INTER-29.608000-
DOCK_SCORE_INTER-24.232100-
DOCK_SCORE_INTER-23.388500-
DOCK_SCORE_INTER-27.240700-
DOCK_SCORE_INTER_KCAL-6.547987-
DOCK_SCORE_INTER_KCAL-5.739302-
DOCK_SCORE_INTER_KCAL-7.688381-
DOCK_SCORE_INTER_KCAL-7.172856-
DOCK_SCORE_INTER_KCAL-7.071752-
DOCK_SCORE_INTER_KCAL-5.787740-
DOCK_SCORE_INTER_KCAL-5.586250-
DOCK_SCORE_INTER_KCAL-6.506332-
DOCK_SCORE_INTER_NORM-0.945349-
DOCK_SCORE_INTER_NORM-0.828598-
DOCK_SCORE_INTER_NORM-1.109990-
DOCK_SCORE_INTER_NORM-1.035560-
DOCK_SCORE_INTER_NORM-1.020960-
DOCK_SCORE_INTER_NORM-0.835591-
DOCK_SCORE_INTER_NORM-0.806499-
DOCK_SCORE_INTER_NORM-0.939335-
DOCK_SCORE_INTRA9.967470-
DOCK_SCORE_INTRA7.110770-
DOCK_SCORE_INTRA4.834860-
DOCK_SCORE_INTRA6.834360-
DOCK_SCORE_INTRA4.245390-
DOCK_SCORE_INTRA4.437870-
DOCK_SCORE_INTRA2.427340-
DOCK_SCORE_INTRA2.369800-
DOCK_SCORE_INTRA_KCAL2.380690-
DOCK_SCORE_INTRA_KCAL1.698379-
DOCK_SCORE_INTRA_KCAL1.154787-
DOCK_SCORE_INTRA_KCAL1.632360-
DOCK_SCORE_INTRA_KCAL1.013994-
DOCK_SCORE_INTRA_KCAL1.059967-
DOCK_SCORE_INTRA_KCAL0.579760-
DOCK_SCORE_INTRA_KCAL0.566017-
DOCK_SCORE_INTRA_NORM0.343706-
DOCK_SCORE_INTRA_NORM0.245199-
DOCK_SCORE_INTRA_NORM0.166719-
DOCK_SCORE_INTRA_NORM0.235667-
DOCK_SCORE_INTRA_NORM0.146393-
DOCK_SCORE_INTRA_NORM0.153030-
DOCK_SCORE_INTRA_NORM0.083701-
DOCK_SCORE_INTRA_NORM0.081717-
DOCK_SCORE_KCAL-4.167313-
DOCK_SCORE_KCAL-3.887935-
DOCK_SCORE_KCAL-6.533585-
DOCK_SCORE_KCAL-5.540487-
DOCK_SCORE_KCAL-6.057756-
DOCK_SCORE_KCAL-4.727789-
DOCK_SCORE_KCAL-5.005567-
DOCK_SCORE_KCAL-5.940315-
DOCK_SCORE_NORM-0.601643-
DOCK_SCORE_NORM-0.561309-
DOCK_SCORE_NORM-0.943269-
DOCK_SCORE_NORM-0.799894-
DOCK_SCORE_NORM-0.874571-
DOCK_SCORE_NORM-0.682561-
DOCK_SCORE_NORM-0.722664-
DOCK_SCORE_NORM-0.857618-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.640607-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.003871-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.022090-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000133-
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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_FORMULAC23H20N2O3S-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_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_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_LOGP4.665200-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_MW404.491000-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
DOCK_SOURCE_NAMEZ18586609-
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_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_SOURCE_TPSA75.350000-
DOCK_STRAIN_DELTA24.674594-
DOCK_STRAIN_DELTA26.622502-
DOCK_STRAIN_DELTA17.841102-
DOCK_STRAIN_DELTA30.408872-
DOCK_STRAIN_DELTA26.014029-
DOCK_STRAIN_DELTA37.766220-
DOCK_STRAIN_DELTA11.468339-
DOCK_STRAIN_DELTA15.339379-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS404.1194635Da
FORMULAC23H20N2O3S-
HBA5-
HBD2-
LOGP4.665200000000004-
MOL_WEIGHT404.49100000000016g/mol
QED_SCORE0.26605685048012173-
ROTATABLE_BONDS7-
TPSA75.35A^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
T17 T17 selection_import_t17 1
native pose available
 1.1577042796268664 -20.9573 10 0.83 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.5916735758417686 -27.3548 14 0.74 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.697784199305133 -17.4477 14 0.70 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.9753143606479693 -16.278 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.7071296605498025 -25.3626 13 0.68 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.0485298790569324 -24.8709 12 0.86 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.9486253783950946 -23.1969 17 1.00 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.0865649410255696 -19.7943 7 0.47 - Best pose
T17 — T17 1 poses · report selection_import_t17
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
494 1.1577042796268664 -0.806499 -20.9573 5 17 10 0.83 1.00 1.00 1.00 - no geometry warning; 10 clashes; 5 protein contact clashes Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
452 1.5916735758417686 -1.10999 -27.3548 4 17 14 0.74 0.17 0.20 0.40 - no geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes 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
476 1.697784199305133 -0.945349 -17.4477 4 16 14 0.70 0.14 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.7 Open pose
T06 — T06 1 poses · report selection_import_t06
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
429 1.9753143606479693 -0.828598 -16.278 2 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 26.6 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
437 2.7071296605498025 -1.02096 -25.3626 7 17 13 0.68 0.44 0.43 0.57 - no geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 26.0 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
463 3.0485298790569324 -0.939335 -24.8709 8 14 12 0.86 0.42 0.44 0.50 - no geometry warning; 10 clashes; 1 protein 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
436 3.9486253783950946 -1.03556 -23.1969 12 18 17 1.00 0.46 0.45 0.64 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 30.4 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
454 4.0865649410255696 -0.835591 -19.7943 5 12 7 0.47 0.17 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes; high strain Δ 37.8 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…