FAIRMol

Z20240762

ID 323

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

SMILES: Cc1cc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)n2c2ccccc12

Formula: C23H22ClN5O4S2 | MW: 532.0470000000004

LogP: 3.596020000000003 | TPSA: 105.9

HBA/HBD: 7/1 | RotB: 6

InChIKey: KGDNXWDUUPVAOD-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine Sulfide Ether

Ring system

Benzene ×2 Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.745404-
DOCK_BASE_INTER_RANK-0.782428-
DOCK_BASE_INTER_RANK-0.922081-
DOCK_BASE_INTER_RANK-0.971801-
DOCK_BASE_INTER_RANK-0.767242-
DOCK_BASE_INTER_RANK-0.609207-
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_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.981476-
DOCK_FINAL_RANK3.302202-
DOCK_FINAL_RANK3.127194-
DOCK_FINAL_RANK2.630856-
DOCK_FINAL_RANK2.800839-
DOCK_FINAL_RANK2.689029-
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:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
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:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL871-
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_OVERLAP0.613086-
DOCK_MAX_CLASH_OVERLAP0.613036-
DOCK_MAX_CLASH_OVERLAP0.613026-
DOCK_MAX_CLASH_OVERLAP0.613072-
DOCK_MAX_CLASH_OVERLAP0.613012-
DOCK_MAX_CLASH_OVERLAP0.613004-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.953606-
DOCK_PRE_RANK3.237441-
DOCK_PRE_RANK3.061248-
DOCK_PRE_RANK2.575611-
DOCK_PRE_RANK2.765839-
DOCK_PRE_RANK2.642408-
DOCK_PRIMARY_POSE_ID481-
DOCK_PRIMARY_POSE_ID1797-
DOCK_PRIMARY_POSE_ID4441-
DOCK_PRIMARY_POSE_ID5148-
DOCK_PRIMARY_POSE_ID5838-
DOCK_PRIMARY_POSE_ID11957-
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_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCAFFOLDO=C(CSc1nnc2ccc3ccccc3n12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1-
DOCK_SCORE-27.817300-
DOCK_SCORE-24.602500-
DOCK_SCORE-30.650900-
DOCK_SCORE-34.751600-
DOCK_SCORE-28.002500-
DOCK_SCORE-21.002100-
DOCK_SCORE_INTER-26.089100-
DOCK_SCORE_INTER-27.385000-
DOCK_SCORE_INTER-32.272800-
DOCK_SCORE_INTER-34.013000-
DOCK_SCORE_INTER-26.853500-
DOCK_SCORE_INTER-21.322200-
DOCK_SCORE_INTER_KCAL-6.231277-
DOCK_SCORE_INTER_KCAL-6.540798-
DOCK_SCORE_INTER_KCAL-7.708229-
DOCK_SCORE_INTER_KCAL-8.123869-
DOCK_SCORE_INTER_KCAL-6.413851-
DOCK_SCORE_INTER_KCAL-5.092722-
DOCK_SCORE_INTER_NORM-0.745404-
DOCK_SCORE_INTER_NORM-0.782428-
DOCK_SCORE_INTER_NORM-0.922081-
DOCK_SCORE_INTER_NORM-0.971801-
DOCK_SCORE_INTER_NORM-0.767242-
DOCK_SCORE_INTER_NORM-0.609207-
DOCK_SCORE_INTRA-1.728110-
DOCK_SCORE_INTRA2.782500-
DOCK_SCORE_INTRA1.621970-
DOCK_SCORE_INTRA-0.738604-
DOCK_SCORE_INTRA-1.149060-
DOCK_SCORE_INTRA0.320151-
DOCK_SCORE_INTRA_KCAL-0.412752-
DOCK_SCORE_INTRA_KCAL0.664589-
DOCK_SCORE_INTRA_KCAL0.387401-
DOCK_SCORE_INTRA_KCAL-0.176413-
DOCK_SCORE_INTRA_KCAL-0.274448-
DOCK_SCORE_INTRA_KCAL0.076467-
DOCK_SCORE_INTRA_NORM-0.049375-
DOCK_SCORE_INTRA_NORM0.079500-
DOCK_SCORE_INTRA_NORM0.046342-
DOCK_SCORE_INTRA_NORM-0.021103-
DOCK_SCORE_INTRA_NORM-0.032830-
DOCK_SCORE_INTRA_NORM0.009147-
DOCK_SCORE_KCAL-6.644051-
DOCK_SCORE_KCAL-5.876209-
DOCK_SCORE_KCAL-7.320845-
DOCK_SCORE_KCAL-8.300281-
DOCK_SCORE_KCAL-6.688285-
DOCK_SCORE_KCAL-5.016268-
DOCK_SCORE_NORM-0.794779-
DOCK_SCORE_NORM-0.702928-
DOCK_SCORE_NORM-0.875739-
DOCK_SCORE_NORM-0.992904-
DOCK_SCORE_NORM-0.800073-
DOCK_SCORE_NORM-0.600059-
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_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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
DOCK_SOURCE_FORMULAC23H22ClN5O4S2-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_LOGP3.596020-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_MW532.047000-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_NAMEZ20240762-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA105.900000-
DOCK_SOURCE_TPSA105.900000-
DOCK_SOURCE_TPSA105.900000-
DOCK_SOURCE_TPSA105.900000-
DOCK_SOURCE_TPSA105.900000-
DOCK_SOURCE_TPSA105.900000-
DOCK_STRAIN_DELTA22.100900-
DOCK_STRAIN_DELTA41.575456-
DOCK_STRAIN_DELTA42.091158-
DOCK_STRAIN_DELTA37.283776-
DOCK_STRAIN_DELTA26.698904-
DOCK_STRAIN_DELTA33.086552-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT18-
EXACT_MASS531.0801738639999Da
FORMULAC23H22ClN5O4S2-
HBA7-
HBD1-
LOGP3.596020000000003-
MOL_WEIGHT532.0470000000004g/mol
QED_SCORE0.3788395123244224-
ROTATABLE_BONDS6-
TPSA105.9A^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
T01 T01 selection_import_t01 1
native pose available
 1.9814764334454653 -27.8173 16 0.76 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.630855530796758 -34.7516 13 0.68 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.6890288080080516 -21.0021 9 0.69 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.800838731434333 -28.0025 12 0.57 - Best pose
T07 T07 selection_import_t07 1
native pose available
 3.1271943614515645 -30.6509 13 0.68 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.302201812673812 -24.6025 16 0.80 - Best 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
481 1.9814764334454653 -0.745404 -27.8173 1 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 22.1 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
407 2.630855530796758 -0.971801 -34.7516 9 15 13 0.68 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 37.3 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
436 2.6890288080080516 -0.609207 -21.0021 2 12 9 0.69 - - - - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.1 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
420 2.800838731434333 -0.767242 -28.0025 4 15 12 0.57 0.29 0.17 0.17 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 26.7 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
378 3.1271943614515645 -0.922081 -30.6509 6 16 13 0.68 0.17 0.20 0.40 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 42.1 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
442 3.302201812673812 -0.782428 -24.6025 4 17 16 0.80 0.29 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 41.6 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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