FAIRMol

KB_HAT_138

ID 388

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

SMILES: CS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1

Formula: C18H14F2N6O2S | MW: 416.4130000000001

LogP: 3.5218000000000016 | TPSA: 112.66

HBA/HBD: 7/3 | RotB: 5

InChIKey: NWVOCGYRUYPEEN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine ×2 Fluorine ×2 Sulfone

Ring system

Benzene ×2 Indazole Pyrazole Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.977102-
DOCK_BASE_INTER_RANK-0.861030-
DOCK_BASE_INTER_RANK-1.106880-
DOCK_BASE_INTER_RANK-0.881887-
DOCK_BASE_INTER_RANK-0.830529-
DOCK_BASE_INTER_RANK-0.755485-
DOCK_BASE_INTER_RANK-0.667012-
DOCK_BASE_INTER_RANK-1.052010-
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_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.283391-
DOCK_FINAL_RANK1.463807-
DOCK_FINAL_RANK2.179241-
DOCK_FINAL_RANK3.099851-
DOCK_FINAL_RANK3.454107-
DOCK_FINAL_RANK3.078132-
DOCK_FINAL_RANK3.156263-
DOCK_FINAL_RANK4.754244-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::D:HIS2671-
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_OVERLAP0.683552-
DOCK_MAX_CLASH_OVERLAP0.683497-
DOCK_MAX_CLASH_OVERLAP0.683423-
DOCK_MAX_CLASH_OVERLAP0.686986-
DOCK_MAX_CLASH_OVERLAP0.683501-
DOCK_MAX_CLASH_OVERLAP0.683478-
DOCK_MAX_CLASH_OVERLAP0.683501-
DOCK_MAX_CLASH_OVERLAP0.683562-
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_RANK2.221320-
DOCK_PRE_RANK1.412706-
DOCK_PRE_RANK2.130319-
DOCK_PRE_RANK3.068751-
DOCK_PRE_RANK3.407869-
DOCK_PRE_RANK3.054279-
DOCK_PRE_RANK3.124523-
DOCK_PRE_RANK4.725317-
DOCK_PRIMARY_POSE_ID136-
DOCK_PRIMARY_POSE_ID3491-
DOCK_PRIMARY_POSE_ID4166-
DOCK_PRIMARY_POSE_ID5511-
DOCK_PRIMARY_POSE_ID6154-
DOCK_PRIMARY_POSE_ID11627-
DOCK_PRIMARY_POSE_ID13012-
DOCK_PRIMARY_POSE_ID14316-
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_t01-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:THR180;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2nccc(Nc3n[nH]c4ccccc34)n2)cc1-
DOCK_SCORE-15.206200-
DOCK_SCORE-17.640000-
DOCK_SCORE-23.982600-
DOCK_SCORE-24.064200-
DOCK_SCORE-17.579700-
DOCK_SCORE-20.445800-
DOCK_SCORE-12.847200-
DOCK_SCORE-29.110700-
DOCK_SCORE_INTER-28.336000-
DOCK_SCORE_INTER-24.969900-
DOCK_SCORE_INTER-32.099500-
DOCK_SCORE_INTER-25.574700-
DOCK_SCORE_INTER-24.085300-
DOCK_SCORE_INTER-21.909100-
DOCK_SCORE_INTER-19.343300-
DOCK_SCORE_INTER-30.508200-
DOCK_SCORE_INTER_KCAL-6.767940-
DOCK_SCORE_INTER_KCAL-5.963961-
DOCK_SCORE_INTER_KCAL-7.666837-
DOCK_SCORE_INTER_KCAL-6.108415-
DOCK_SCORE_INTER_KCAL-5.752678-
DOCK_SCORE_INTER_KCAL-5.232901-
DOCK_SCORE_INTER_KCAL-4.620070-
DOCK_SCORE_INTER_KCAL-7.286762-
DOCK_SCORE_INTER_NORM-0.977102-
DOCK_SCORE_INTER_NORM-0.861030-
DOCK_SCORE_INTER_NORM-1.106880-
DOCK_SCORE_INTER_NORM-0.881887-
DOCK_SCORE_INTER_NORM-0.830529-
DOCK_SCORE_INTER_NORM-0.755485-
DOCK_SCORE_INTER_NORM-0.667012-
DOCK_SCORE_INTER_NORM-1.052010-
DOCK_SCORE_INTRA13.129700-
DOCK_SCORE_INTRA6.401730-
DOCK_SCORE_INTRA8.116880-
DOCK_SCORE_INTRA1.510470-
DOCK_SCORE_INTRA6.505670-
DOCK_SCORE_INTRA1.463240-
DOCK_SCORE_INTRA6.496170-
DOCK_SCORE_INTRA1.397490-
DOCK_SCORE_INTRA_KCAL3.135976-
DOCK_SCORE_INTRA_KCAL1.529028-
DOCK_SCORE_INTRA_KCAL1.938684-
DOCK_SCORE_INTRA_KCAL0.360770-
DOCK_SCORE_INTRA_KCAL1.553853-
DOCK_SCORE_INTRA_KCAL0.349489-
DOCK_SCORE_INTRA_KCAL1.551584-
DOCK_SCORE_INTRA_KCAL0.333785-
DOCK_SCORE_INTRA_NORM0.452750-
DOCK_SCORE_INTRA_NORM0.220749-
DOCK_SCORE_INTRA_NORM0.279892-
DOCK_SCORE_INTRA_NORM0.052085-
DOCK_SCORE_INTRA_NORM0.224333-
DOCK_SCORE_INTRA_NORM0.050457-
DOCK_SCORE_INTRA_NORM0.224006-
DOCK_SCORE_INTRA_NORM0.048189-
DOCK_SCORE_KCAL-3.631940-
DOCK_SCORE_KCAL-4.213243-
DOCK_SCORE_KCAL-5.728148-
DOCK_SCORE_KCAL-5.747638-
DOCK_SCORE_KCAL-4.198841-
DOCK_SCORE_KCAL-4.883398-
DOCK_SCORE_KCAL-3.068502-
DOCK_SCORE_KCAL-6.952974-
DOCK_SCORE_NORM-0.524353-
DOCK_SCORE_NORM-0.608274-
DOCK_SCORE_NORM-0.826986-
DOCK_SCORE_NORM-0.829801-
DOCK_SCORE_NORM-0.606196-
DOCK_SCORE_NORM-0.705029-
DOCK_SCORE_NORM-0.443006-
DOCK_SCORE_NORM-1.003820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.928178-
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_NORM0.032006-
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_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
DOCK_SOURCE_FORMULAC18H14F2N6O2S-
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_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_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_LOGP3.521800-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_MW416.413000-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
DOCK_SOURCE_NAMEKB_HAT_138-
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_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_STRAIN_DELTA40.391528-
DOCK_STRAIN_DELTA35.311095-
DOCK_STRAIN_DELTA34.242053-
DOCK_STRAIN_DELTA24.270214-
DOCK_STRAIN_DELTA32.891683-
DOCK_STRAIN_DELTA19.143607-
DOCK_STRAIN_DELTA24.681567-
DOCK_STRAIN_DELTA22.828533-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS416.0867011279999Da
FORMULAC18H14F2N6O2S-
HBA7-
HBD3-
LOGP3.5218000000000016-
MOL_WEIGHT416.4130000000001g/mol
QED_SCORE0.4562025557074204-
ROTATABLE_BONDS5-
TPSA112.66A^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
T06 T06 selection_import_t06 1
native pose available
 1.463807451337273 -17.64 15 0.71 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.179240911546821 -23.9826 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.2833906419122694 -15.2062 18 0.86 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.0781322210493935 -20.4458 9 0.69 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.099851131733896 -24.0642 19 0.90 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.156262945020302 -12.8472 7 0.88 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.454106868880225 -17.5797 14 0.82 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.754243717183497 -29.1107 20 0.95 - Best 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
105 1.463807451337273 -0.86103 -17.64 4 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 35.3 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
103 2.179240911546821 -1.10688 -23.9826 9 20 14 0.74 0.33 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 4 cofactor-context clashes; high strain Δ 34.2 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
136 2.2833906419122694 -0.977102 -15.2062 5 18 18 0.86 0.20 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 40.4 Open pose
T18 — T18 1 poses · report selection_import_t18
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
106 3.0781322210493935 -0.755485 -20.4458 6 14 9 0.69 - - - - no geometry warning; 11 clashes; 1 protein clash 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
93 3.099851131733896 -0.881887 -24.0642 3 20 19 0.90 0.43 0.33 0.33 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 24.3 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
133 3.156262945020302 -0.667012 -12.8472 4 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 24.7 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
58 3.454106868880225 -0.830529 -17.5797 9 15 14 0.82 0.54 0.55 0.55 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.9 Open pose
T22 — T22 1 poses · report selection_import_t22
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
78 4.754243717183497 -1.05201 -29.1107 10 21 20 0.95 0.53 0.64 0.64 - no geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 22.8 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…