FAIRMol

NMT-TY0518

ID 2606

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=[N+](O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc([N+](=O)O)cc3Cl)cc2)cc1

Formula: C18H15ClN4O8S2+2 | MW: 514.9250000000002

LogP: 3.540800000000001 | TPSA: 172.95999999999998

HBA/HBD: 6/4 | RotB: 8

InChIKey: LVLCOPOKEXQWTK-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere ×2 H-bond acceptor O ×6 H-bond donor ×4 Gatekeeper aromatic ×3

Functional group

Sulfonamide ×2 Chlorine

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.800221-
DOCK_BASE_INTER_RANK-0.757490-
DOCK_BASE_INTER_RANK-0.849732-
DOCK_BASE_INTER_RANK-0.689147-
DOCK_BASE_INTER_RANK-0.729064-
DOCK_BASE_INTER_RANK-0.912423-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.184611-
DOCK_FINAL_RANK3.578329-
DOCK_FINAL_RANK6.004923-
DOCK_FINAL_RANK4.160919-
DOCK_FINAL_RANK4.402558-
DOCK_FINAL_RANK7.283580-
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_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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2331-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
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_OVERLAP0.631427-
DOCK_MAX_CLASH_OVERLAP0.631429-
DOCK_MAX_CLASH_OVERLAP0.621070-
DOCK_MAX_CLASH_OVERLAP0.619299-
DOCK_MAX_CLASH_OVERLAP0.619314-
DOCK_MAX_CLASH_OVERLAP0.619330-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.971408-
DOCK_PRE_RANK3.331953-
DOCK_PRE_RANK5.800912-
DOCK_PRE_RANK3.948807-
DOCK_PRE_RANK4.184038-
DOCK_PRE_RANK7.048062-
DOCK_PRIMARY_POSE_ID3667-
DOCK_PRIMARY_POSE_ID7054-
DOCK_PRIMARY_POSE_ID7699-
DOCK_PRIMARY_POSE_ID10541-
DOCK_PRIMARY_POSE_ID13861-
DOCK_PRIMARY_POSE_ID14506-
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_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:PRO52;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY85;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1-
DOCK_SCORE-21.084400-
DOCK_SCORE-21.834500-
DOCK_SCORE-26.011600-
DOCK_SCORE-20.002700-
DOCK_SCORE-23.026700-
DOCK_SCORE-26.410700-
DOCK_SCORE_INTER-26.407300-
DOCK_SCORE_INTER-24.997200-
DOCK_SCORE_INTER-28.041200-
DOCK_SCORE_INTER-22.741800-
DOCK_SCORE_INTER-24.059100-
DOCK_SCORE_INTER-30.110000-
DOCK_SCORE_INTER_KCAL-6.307278-
DOCK_SCORE_INTER_KCAL-5.970481-
DOCK_SCORE_INTER_KCAL-6.697528-
DOCK_SCORE_INTER_KCAL-5.431788-
DOCK_SCORE_INTER_KCAL-5.746420-
DOCK_SCORE_INTER_KCAL-7.191653-
DOCK_SCORE_INTER_NORM-0.800221-
DOCK_SCORE_INTER_NORM-0.757490-
DOCK_SCORE_INTER_NORM-0.849732-
DOCK_SCORE_INTER_NORM-0.689147-
DOCK_SCORE_INTER_NORM-0.729064-
DOCK_SCORE_INTER_NORM-0.912423-
DOCK_SCORE_INTRA5.114500-
DOCK_SCORE_INTRA3.162690-
DOCK_SCORE_INTRA2.029550-
DOCK_SCORE_INTRA2.739130-
DOCK_SCORE_INTRA1.032370-
DOCK_SCORE_INTRA3.699230-
DOCK_SCORE_INTRA_KCAL1.221578-
DOCK_SCORE_INTRA_KCAL0.755396-
DOCK_SCORE_INTRA_KCAL0.484750-
DOCK_SCORE_INTRA_KCAL0.654230-
DOCK_SCORE_INTRA_KCAL0.246577-
DOCK_SCORE_INTRA_KCAL0.883546-
DOCK_SCORE_INTRA_NORM0.154985-
DOCK_SCORE_INTRA_NORM0.095839-
DOCK_SCORE_INTRA_NORM0.061502-
DOCK_SCORE_INTRA_NORM0.083004-
DOCK_SCORE_INTRA_NORM0.031284-
DOCK_SCORE_INTRA_NORM0.112098-
DOCK_SCORE_KCAL-5.035925-
DOCK_SCORE_KCAL-5.215083-
DOCK_SCORE_KCAL-6.212767-
DOCK_SCORE_KCAL-4.777565-
DOCK_SCORE_KCAL-5.499835-
DOCK_SCORE_KCAL-6.308090-
DOCK_SCORE_NORM-0.638921-
DOCK_SCORE_NORM-0.661651-
DOCK_SCORE_NORM-0.788230-
DOCK_SCORE_NORM-0.606143-
DOCK_SCORE_NORM-0.697780-
DOCK_SCORE_NORM-0.800325-
DOCK_SCORE_RESTR0.208389-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.006315-
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_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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
DOCK_SOURCE_FORMULAC18H15ClN4O8S2+2-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_LOGP3.540800-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_MW514.925000-
DOCK_SOURCE_NAMENMT-TY0518-
DOCK_SOURCE_NAMENMT-TY0518-
DOCK_SOURCE_NAMENMT-TY0518-
DOCK_SOURCE_NAMENMT-TY0518-
DOCK_SOURCE_NAMENMT-TY0518-
DOCK_SOURCE_NAMENMT-TY0518-
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_TPSA172.960000-
DOCK_SOURCE_TPSA172.960000-
DOCK_SOURCE_TPSA172.960000-
DOCK_SOURCE_TPSA172.960000-
DOCK_SOURCE_TPSA172.960000-
DOCK_SOURCE_TPSA172.960000-
DOCK_STRAIN_DELTA96.552997-
DOCK_STRAIN_DELTA108.201680-
DOCK_STRAIN_DELTA93.318193-
DOCK_STRAIN_DELTA96.169518-
DOCK_STRAIN_DELTA98.422816-
DOCK_STRAIN_DELTA104.392301-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT16-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS514.00088596018Da
FORMULAC18H15ClN4O8S2+2-
HBA6-
HBD4-
LOGP3.540800000000001-
MOL_WEIGHT514.9250000000002g/mol
QED_SCORE0.330069779902238-
ROTATABLE_BONDS8-
TPSA172.95999999999998A^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
 2.1846106077753884 -21.0844 17 0.81 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.5783286389287126 -21.8345 13 0.72 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.160919079190616 -20.0027 8 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.402558452863215 -23.0267 12 0.86 - Best pose
T12 T12 selection_import_t12 1
native pose available
 6.004923129860091 -26.0116 12 0.75 - Best pose
T22 T22 selection_import_t22 1
native pose available
 7.283579749018682 -26.4107 13 0.62 - 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
281 2.1846106077753884 -0.800221 -21.0844 10 21 17 0.81 0.40 0.50 0.50 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 96.6 Open pose
T11 — T11 1 poses · report selection_import_t11
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
280 3.5783286389287126 -0.75749 -21.8345 8 17 13 0.72 0.60 0.80 0.75 - no geometry warning; 19 clashes; 1 protein clash; high strain Δ 108.2 Open pose
T16 — T16 1 poses · report selection_import_t16
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
376 4.160919079190616 -0.689147 -20.0027 7 13 8 0.67 - - - - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 96.2 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
303 4.402558452863215 -0.729064 -23.0267 10 15 12 0.86 0.50 0.56 0.62 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 98.4 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
247 6.004923129860091 -0.849732 -26.0116 9 15 12 0.75 0.50 0.50 0.50 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 93.3 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
268 7.283579749018682 -0.912423 -26.4107 12 15 13 0.62 0.40 0.36 0.45 - no geometry warning; 14 clashes; 5 protein clashes; high strain Δ 104.4 Open pose
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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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