FAIRMol

ulfkktlib_3012

ID 1147

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: N#Cc1c(-c2ccccc2)cnnc1/N=C/NO

Formula: C12H9N5O | MW: 239.23800000000003

LogP: 1.6538799999999996 | TPSA: 94.19

HBA/HBD: 5/2 | RotB: 3

InChIKey: FBKUHNSJKCTSHK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Nitrile Amidine Imine

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.522380-
DOCK_BASE_INTER_RANK-1.499930-
DOCK_BASE_INTER_RANK-1.448210-
DOCK_BASE_INTER_RANK-1.449320-
DOCK_BASE_INTER_RANK-1.639260-
DOCK_BASE_INTER_RANK-1.641270-
DOCK_BASE_INTER_RANK-1.679710-
DOCK_BASE_INTER_RANK-1.570760-
DOCK_BASE_INTER_RANK-1.240590-
DOCK_BASE_INTER_RANK-1.238170-
DOCK_BASE_INTER_RANK-1.371250-
DOCK_BASE_INTER_RANK-1.361840-
DOCK_BASE_INTER_RANK-1.427040-
DOCK_BASE_INTER_RANK-1.436860-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.560077-
DOCK_FINAL_RANK2.426973-
DOCK_FINAL_RANK1.739381-
DOCK_FINAL_RANK1.904927-
DOCK_FINAL_RANK3.167796-
DOCK_FINAL_RANK3.236152-
DOCK_FINAL_RANK0.022986-
DOCK_FINAL_RANK2.442612-
DOCK_FINAL_RANK2.802947-
DOCK_FINAL_RANK2.835554-
DOCK_FINAL_RANK2.973272-
DOCK_FINAL_RANK3.050048-
DOCK_FINAL_RANK3.640195-
DOCK_FINAL_RANK3.729628-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
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:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR1951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.671341-
DOCK_MAX_CLASH_OVERLAP0.682920-
DOCK_MAX_CLASH_OVERLAP0.724992-
DOCK_MAX_CLASH_OVERLAP0.730686-
DOCK_MAX_CLASH_OVERLAP0.682859-
DOCK_MAX_CLASH_OVERLAP0.671328-
DOCK_MAX_CLASH_OVERLAP0.734945-
DOCK_MAX_CLASH_OVERLAP0.671353-
DOCK_MAX_CLASH_OVERLAP0.682855-
DOCK_MAX_CLASH_OVERLAP0.682898-
DOCK_MAX_CLASH_OVERLAP0.671369-
DOCK_MAX_CLASH_OVERLAP0.671396-
DOCK_MAX_CLASH_OVERLAP0.671427-
DOCK_MAX_CLASH_OVERLAP0.671371-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK1.539417-
DOCK_PRE_RANK2.403657-
DOCK_PRE_RANK1.717320-
DOCK_PRE_RANK1.881404-
DOCK_PRE_RANK3.142024-
DOCK_PRE_RANK3.201065-
DOCK_PRE_RANK-0.014273-
DOCK_PRE_RANK2.411268-
DOCK_PRE_RANK2.787742-
DOCK_PRE_RANK2.820677-
DOCK_PRE_RANK2.943761-
DOCK_PRE_RANK3.020104-
DOCK_PRE_RANK3.613770-
DOCK_PRE_RANK3.704639-
DOCK_PRIMARY_POSE_ID1605-
DOCK_PRIMARY_POSE_ID2220-
DOCK_PRIMARY_POSE_ID2906-
DOCK_PRIMARY_POSE_ID4266-
DOCK_PRIMARY_POSE_ID7602-
DOCK_PRIMARY_POSE_ID9026-
DOCK_PRIMARY_POSE_ID11078-
DOCK_PRIMARY_POSE_ID13722-
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_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_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO187;A:THR184;A:THR195;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY376;A:HIS359;A:HIS428;A:LEU332;A:LEU334;A:LEU377;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:ARG361;A:CYS375;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:LEU377;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCAFFOLDc1ccc(-c2ccnnc2)cc1-
DOCK_SCORE-24.766800-
DOCK_SCORE-21.607100-
DOCK_SCORE-22.717900-
DOCK_SCORE-22.681900-
DOCK_SCORE-24.493600-
DOCK_SCORE-28.149400-
DOCK_SCORE-28.851400-
DOCK_SCORE-27.037800-
DOCK_SCORE-22.575300-
DOCK_SCORE-22.543500-
DOCK_SCORE-23.171100-
DOCK_SCORE-23.240600-
DOCK_SCORE-24.205000-
DOCK_SCORE-24.320400-
DOCK_SCORE_INTER-27.402900-
DOCK_SCORE_INTER-26.998800-
DOCK_SCORE_INTER-26.067700-
DOCK_SCORE_INTER-26.087800-
DOCK_SCORE_INTER-29.506700-
DOCK_SCORE_INTER-29.542900-
DOCK_SCORE_INTER-30.234900-
DOCK_SCORE_INTER-28.273700-
DOCK_SCORE_INTER-22.330600-
DOCK_SCORE_INTER-22.287000-
DOCK_SCORE_INTER-24.682500-
DOCK_SCORE_INTER-24.513100-
DOCK_SCORE_INTER-25.686800-
DOCK_SCORE_INTER-25.863400-
DOCK_SCORE_INTER_KCAL-6.545073-
DOCK_SCORE_INTER_KCAL-6.448555-
DOCK_SCORE_INTER_KCAL-6.226166-
DOCK_SCORE_INTER_KCAL-6.230967-
DOCK_SCORE_INTER_KCAL-7.047557-
DOCK_SCORE_INTER_KCAL-7.056203-
DOCK_SCORE_INTER_KCAL-7.221485-
DOCK_SCORE_INTER_KCAL-6.753060-
DOCK_SCORE_INTER_KCAL-5.333574-
DOCK_SCORE_INTER_KCAL-5.323161-
DOCK_SCORE_INTER_KCAL-5.895316-
DOCK_SCORE_INTER_KCAL-5.854856-
DOCK_SCORE_INTER_KCAL-6.135189-
DOCK_SCORE_INTER_KCAL-6.177370-
DOCK_SCORE_INTER_NORM-1.522380-
DOCK_SCORE_INTER_NORM-1.499930-
DOCK_SCORE_INTER_NORM-1.448210-
DOCK_SCORE_INTER_NORM-1.449320-
DOCK_SCORE_INTER_NORM-1.639260-
DOCK_SCORE_INTER_NORM-1.641270-
DOCK_SCORE_INTER_NORM-1.679710-
DOCK_SCORE_INTER_NORM-1.570760-
DOCK_SCORE_INTER_NORM-1.240590-
DOCK_SCORE_INTER_NORM-1.238170-
DOCK_SCORE_INTER_NORM-1.371250-
DOCK_SCORE_INTER_NORM-1.361840-
DOCK_SCORE_INTER_NORM-1.427040-
DOCK_SCORE_INTER_NORM-1.436860-
DOCK_SCORE_INTRA2.636040-
DOCK_SCORE_INTRA5.391750-
DOCK_SCORE_INTRA3.349810-
DOCK_SCORE_INTRA3.405920-
DOCK_SCORE_INTRA5.013110-
DOCK_SCORE_INTRA1.393530-
DOCK_SCORE_INTRA1.383460-
DOCK_SCORE_INTRA1.235910-
DOCK_SCORE_INTRA-0.244665-
DOCK_SCORE_INTRA-0.256465-
DOCK_SCORE_INTRA1.115060-
DOCK_SCORE_INTRA0.902313-
DOCK_SCORE_INTRA1.481740-
DOCK_SCORE_INTRA1.542990-
DOCK_SCORE_INTRA_KCAL0.629608-
DOCK_SCORE_INTRA_KCAL1.287798-
DOCK_SCORE_INTRA_KCAL0.800089-
DOCK_SCORE_INTRA_KCAL0.813490-
DOCK_SCORE_INTRA_KCAL1.197361-
DOCK_SCORE_INTRA_KCAL0.332839-
DOCK_SCORE_INTRA_KCAL0.330434-
DOCK_SCORE_INTRA_KCAL0.295192-
DOCK_SCORE_INTRA_KCAL-0.058437-
DOCK_SCORE_INTRA_KCAL-0.061256-
DOCK_SCORE_INTRA_KCAL0.266328-
DOCK_SCORE_INTRA_KCAL0.215514-
DOCK_SCORE_INTRA_KCAL0.353908-
DOCK_SCORE_INTRA_KCAL0.368537-
DOCK_SCORE_INTRA_NORM0.146447-
DOCK_SCORE_INTRA_NORM0.299541-
DOCK_SCORE_INTRA_NORM0.186101-
DOCK_SCORE_INTRA_NORM0.189218-
DOCK_SCORE_INTRA_NORM0.278506-
DOCK_SCORE_INTRA_NORM0.077418-
DOCK_SCORE_INTRA_NORM0.076859-
DOCK_SCORE_INTRA_NORM0.068661-
DOCK_SCORE_INTRA_NORM-0.013593-
DOCK_SCORE_INTRA_NORM-0.014248-
DOCK_SCORE_INTRA_NORM0.061948-
DOCK_SCORE_INTRA_NORM0.050128-
DOCK_SCORE_INTRA_NORM0.082319-
DOCK_SCORE_INTRA_NORM0.085721-
DOCK_SCORE_KCAL-5.915451-
DOCK_SCORE_KCAL-5.160769-
DOCK_SCORE_KCAL-5.426080-
DOCK_SCORE_KCAL-5.417481-
DOCK_SCORE_KCAL-5.850198-
DOCK_SCORE_KCAL-6.723372-
DOCK_SCORE_KCAL-6.891041-
DOCK_SCORE_KCAL-6.457870-
DOCK_SCORE_KCAL-5.392020-
DOCK_SCORE_KCAL-5.384425-
DOCK_SCORE_KCAL-5.534325-
DOCK_SCORE_KCAL-5.550924-
DOCK_SCORE_KCAL-5.781267-
DOCK_SCORE_KCAL-5.808830-
DOCK_SCORE_NORM-1.375940-
DOCK_SCORE_NORM-1.200390-
DOCK_SCORE_NORM-1.262100-
DOCK_SCORE_NORM-1.260110-
DOCK_SCORE_NORM-1.360760-
DOCK_SCORE_NORM-1.563860-
DOCK_SCORE_NORM-1.602860-
DOCK_SCORE_NORM-1.502100-
DOCK_SCORE_NORM-1.254180-
DOCK_SCORE_NORM-1.252420-
DOCK_SCORE_NORM-1.287290-
DOCK_SCORE_NORM-1.291150-
DOCK_SCORE_NORM-1.344720-
DOCK_SCORE_NORM-1.351140-
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_RESTR0.396303-
DOCK_SCORE_RESTR0.370115-
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_RESTR_NORM0.022017-
DOCK_SCORE_RESTR_NORM0.020562-
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_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_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_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_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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
DOCK_SOURCE_FORMULAC12H9N5O-
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_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_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_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.844680-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.844680-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.844680-
DOCK_SOURCE_LOGP1.844680-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_LOGP1.653880-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_MW239.238000-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_3012-
DOCK_SOURCE_NAMEulfkktlib_2989-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_SOURCE_TPSA94.190000-
DOCK_STRAIN_DELTA16.521200-
DOCK_STRAIN_DELTA18.721326-
DOCK_STRAIN_DELTA17.706354-
DOCK_STRAIN_DELTA18.885146-
DOCK_STRAIN_DELTA20.597231-
DOCK_STRAIN_DELTA26.751535-
DOCK_STRAIN_DELTA28.028995-
DOCK_STRAIN_DELTA24.427571-
DOCK_STRAIN_DELTA11.203847-
DOCK_STRAIN_DELTA10.836246-
DOCK_STRAIN_DELTA23.222870-
DOCK_STRAIN_DELTA23.511611-
DOCK_STRAIN_DELTA21.074108-
DOCK_STRAIN_DELTA20.013698-
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_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT17-
DOCK_TARGETT21-
DOCK_TARGETT21-
EXACT_MASS239.080709908Da
FORMULAC12H9N5O-
HBA5-
HBD2-
LOGP1.6538799999999996-
MOL_WEIGHT239.23800000000003g/mol
QED_SCORE0.4822016039275071-
ROTATABLE_BONDS3-
TPSA94.19A^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
T07 T07 selection_import_t07 1
native pose available
 0.02298586351220657 -28.8514 11 0.58 - Best pose
T03 T03 selection_import_t03 2
native pose available
 1.5600773526096692 -24.7668 7 0.35 - Best pose
T04 T04 selection_import_t04 2
native pose available
 1.7393808742889532 -22.7179 11 0.58 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.4426115785973534 -27.0378 11 0.69 - Best pose
T14 T14 selection_import_t14 2
native pose available
 2.8029469416296977 -22.5753 6 0.40 - Best pose
T17 T17 selection_import_t17 2
native pose available
 2.9732723546361126 -23.1711 5 0.42 - Best pose
T05 T05 selection_import_t05 2
native pose available
 3.16779643854898 -24.4936 10 0.59 - Best pose
T21 T21 selection_import_t21 2
native pose available
 3.6401952695033035 -24.205 8 0.57 - Best 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
203 0.02298586351220657 -1.67971 -28.8514 15 11 11 0.58 0.67 0.60 0.80 - no geometry warning; 11 clashes; 2 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 28.0 Open pose
T03 — T03 2 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
251 1.5600773526096692 -1.52238 -24.7668 9 10 7 0.35 0.29 0.20 0.20 - no geometry warning; 7 clashes; 1 protein clash Open pose
250 2.4269731504899124 -1.49993 -21.6071 8 11 7 0.35 0.29 0.20 0.20 - no geometry warning; 7 clashes; 2 protein clashes Open pose
T04 — T04 2 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
188 1.7393808742889532 -1.44821 -22.7179 10 11 11 0.58 0.67 0.60 0.60 - no geometry warning; 10 clashes; 1 protein clash; 5 cofactor-context clashes Open pose
187 1.904926657786237 -1.44932 -22.6819 10 11 11 0.58 0.67 0.60 0.60 - no geometry warning; 10 clashes; 1 protein clash; 5 cofactor-context 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
150 2.4426115785973534 -1.57076 -27.0378 10 16 11 0.69 0.33 0.30 0.30 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.4 Open pose
T14 — T14 2 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
216 2.8029469416296977 -1.24059 -22.5753 4 10 6 0.40 0.17 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes Open pose
218 2.8355536290807954 -1.23817 -22.5435 4 10 6 0.40 0.17 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes Open pose
T17 — T17 2 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
233 2.9732723546361126 -1.37125 -23.1711 13 14 5 0.42 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 23.2 Open pose
235 3.0500479868790227 -1.36184 -23.2406 13 13 5 0.42 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.5 Open pose
T05 — T05 2 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
199 3.16779643854898 -1.63926 -24.4936 6 12 10 0.59 0.14 0.17 0.40 - no geometry warning; 9 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 20.6 Open pose
196 3.2361515800595497 -1.64127 -28.1494 8 15 10 0.59 0.14 0.17 0.20 - no geometry warning; 10 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 26.8 Open pose
T21 — T21 2 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
166 3.6401952695033035 -1.42704 -24.205 14 13 8 0.57 0.50 0.56 0.62 - no geometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 21.1 Open pose
164 3.729628072049191 -1.43686 -24.3204 14 13 8 0.57 0.50 0.56 0.62 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.0 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.

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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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