FAIRMol

Z30002754

ID 1295

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

SMILES: O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12

Formula: C27H21N3O4S | MW: 483.5490000000002

LogP: 5.2256000000000045 | TPSA: 101.3

HBA/HBD: 5/2 | RotB: 7

InChIKey: RBWBPJCJKURJSA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×3 Pyridine Quinoline Furan

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.842361-
DOCK_BASE_INTER_RANK-0.842318-
DOCK_BASE_INTER_RANK-0.661900-
DOCK_BASE_INTER_RANK-0.665402-
DOCK_BASE_INTER_RANK-0.611683-
DOCK_BASE_INTER_RANK-0.916375-
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_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.446475-
DOCK_FINAL_RANK5.640170-
DOCK_FINAL_RANK3.113920-
DOCK_FINAL_RANK1.593813-
DOCK_FINAL_RANK4.078275-
DOCK_FINAL_RANK4.463328-
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:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
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_OVERLAP0.638265-
DOCK_MAX_CLASH_OVERLAP0.722572-
DOCK_MAX_CLASH_OVERLAP0.638163-
DOCK_MAX_CLASH_OVERLAP0.638208-
DOCK_MAX_CLASH_OVERLAP0.638249-
DOCK_MAX_CLASH_OVERLAP0.638218-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.415632-
DOCK_PRE_RANK5.596352-
DOCK_PRE_RANK3.082366-
DOCK_PRE_RANK1.548888-
DOCK_PRE_RANK4.054790-
DOCK_PRE_RANK4.434183-
DOCK_PRIMARY_POSE_ID1783-
DOCK_PRIMARY_POSE_ID8506-
DOCK_PRIMARY_POSE_ID10639-
DOCK_PRIMARY_POSE_ID11936-
DOCK_PRIMARY_POSE_ID13286-
DOCK_PRIMARY_POSE_ID14620-
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_t13-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:TRP47;A:TYR162;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PHE238;A:PRO113;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA70;A:ASN126;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCORE-29.710400-
DOCK_SCORE-22.916600-
DOCK_SCORE-21.492500-
DOCK_SCORE-21.432000-
DOCK_SCORE-22.972700-
DOCK_SCORE-30.280700-
DOCK_SCORE_INTER-29.482600-
DOCK_SCORE_INTER-29.481100-
DOCK_SCORE_INTER-23.166500-
DOCK_SCORE_INTER-23.289100-
DOCK_SCORE_INTER-21.408900-
DOCK_SCORE_INTER-32.073100-
DOCK_SCORE_INTER_KCAL-7.041801-
DOCK_SCORE_INTER_KCAL-7.041443-
DOCK_SCORE_INTER_KCAL-5.533226-
DOCK_SCORE_INTER_KCAL-5.562508-
DOCK_SCORE_INTER_KCAL-5.113430-
DOCK_SCORE_INTER_KCAL-7.660532-
DOCK_SCORE_INTER_NORM-0.842361-
DOCK_SCORE_INTER_NORM-0.842318-
DOCK_SCORE_INTER_NORM-0.661900-
DOCK_SCORE_INTER_NORM-0.665402-
DOCK_SCORE_INTER_NORM-0.611683-
DOCK_SCORE_INTER_NORM-0.916375-
DOCK_SCORE_INTRA-0.227737-
DOCK_SCORE_INTRA6.564490-
DOCK_SCORE_INTRA1.674000-
DOCK_SCORE_INTRA1.857080-
DOCK_SCORE_INTRA-1.563760-
DOCK_SCORE_INTRA1.792450-
DOCK_SCORE_INTRA_KCAL-0.054394-
DOCK_SCORE_INTRA_KCAL1.567902-
DOCK_SCORE_INTRA_KCAL0.399828-
DOCK_SCORE_INTRA_KCAL0.443556-
DOCK_SCORE_INTRA_KCAL-0.373498-
DOCK_SCORE_INTRA_KCAL0.428120-
DOCK_SCORE_INTRA_NORM-0.006507-
DOCK_SCORE_INTRA_NORM0.187557-
DOCK_SCORE_INTRA_NORM0.047829-
DOCK_SCORE_INTRA_NORM0.053059-
DOCK_SCORE_INTRA_NORM-0.044679-
DOCK_SCORE_INTRA_NORM0.051213-
DOCK_SCORE_KCAL-7.096210-
DOCK_SCORE_KCAL-5.473538-
DOCK_SCORE_KCAL-5.133398-
DOCK_SCORE_KCAL-5.118947-
DOCK_SCORE_KCAL-5.486938-
DOCK_SCORE_KCAL-7.232424-
DOCK_SCORE_NORM-0.848868-
DOCK_SCORE_NORM-0.654761-
DOCK_SCORE_NORM-0.614071-
DOCK_SCORE_NORM-0.612343-
DOCK_SCORE_NORM-0.656362-
DOCK_SCORE_NORM-0.865162-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_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_FORMULAC27H21N3O4S-
DOCK_SOURCE_FORMULAC27H21N3O4S-
DOCK_SOURCE_FORMULAC27H21N3O4S-
DOCK_SOURCE_FORMULAC27H21N3O4S-
DOCK_SOURCE_FORMULAC27H21N3O4S-
DOCK_SOURCE_FORMULAC27H21N3O4S-
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_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_LOGP5.225600-
DOCK_SOURCE_LOGP5.225600-
DOCK_SOURCE_LOGP5.225600-
DOCK_SOURCE_LOGP5.225600-
DOCK_SOURCE_LOGP5.225600-
DOCK_SOURCE_LOGP5.225600-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_MW483.549000-
DOCK_SOURCE_NAMEZ30002754-
DOCK_SOURCE_NAMEZ30002754-
DOCK_SOURCE_NAMEZ30002754-
DOCK_SOURCE_NAMEZ30002754-
DOCK_SOURCE_NAMEZ30002754-
DOCK_SOURCE_NAMEZ30002754-
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_TPSA101.300000-
DOCK_SOURCE_TPSA101.300000-
DOCK_SOURCE_TPSA101.300000-
DOCK_SOURCE_TPSA101.300000-
DOCK_SOURCE_TPSA101.300000-
DOCK_SOURCE_TPSA101.300000-
DOCK_STRAIN_DELTA24.102674-
DOCK_STRAIN_DELTA31.637580-
DOCK_STRAIN_DELTA24.562147-
DOCK_STRAIN_DELTA32.215964-
DOCK_STRAIN_DELTA18.855054-
DOCK_STRAIN_DELTA22.976655-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT13-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS483.12527715199997Da
FORMULAC27H21N3O4S-
HBA5-
HBD2-
LOGP5.2256000000000045-
MOL_WEIGHT483.5490000000002g/mol
QED_SCORE0.33027838441232815-
ROTATABLE_BONDS7-
TPSA101.3A^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
T18 T18 selection_import_t18 1
native pose available
 1.5938133996310813 -21.432 8 0.62 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.4464746181095354 -29.7104 13 0.65 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.113919791182743 -21.4925 5 0.42 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.078275200580851 -22.9727 7 0.88 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.463328460122904 -30.2807 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.640170233863105 -22.9166 16 0.84 - Best 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
415 1.5938133996310813 -0.665402 -21.432 3 12 8 0.62 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 32.2 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
428 2.4464746181095354 -0.842361 -29.7104 4 17 13 0.65 0.29 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 24.1 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
474 3.113919791182743 -0.6619 -21.4925 5 13 5 0.42 - - - - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 24.6 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
407 4.078275200580851 -0.611683 -22.9727 4 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes 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
382 4.463328460122904 -0.916375 -30.2807 9 20 14 0.67 0.40 0.45 0.45 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 23.0 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
376 5.640170233863105 -0.842318 -22.9166 9 21 16 0.84 0.56 0.43 0.57 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 31.6 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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