FAIRMol

Z45537933

ID 3511

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

SMILES: NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1

Formula: C13H14N2O4S2 | MW: 326.399

LogP: 0.8124999999999993 | TPSA: 106.32999999999998

HBA/HBD: 4/2 | RotB: 5

InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Sulfonamide ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.201820-
DOCK_BASE_INTER_RANK-1.433440-
DOCK_BASE_INTER_RANK-1.660850-
DOCK_BASE_INTER_RANK-1.185270-
DOCK_BASE_INTER_RANK-1.018220-
DOCK_BASE_INTER_RANK-1.539960-
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_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.966351-
DOCK_FINAL_RANK3.510541-
DOCK_FINAL_RANK4.003880-
DOCK_FINAL_RANK3.473277-
DOCK_FINAL_RANK2.009788-
DOCK_FINAL_RANK3.592167-
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:ALA1021-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2381-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
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_OVERLAP0.623113-
DOCK_MAX_CLASH_OVERLAP0.623160-
DOCK_MAX_CLASH_OVERLAP0.623137-
DOCK_MAX_CLASH_OVERLAP0.623186-
DOCK_MAX_CLASH_OVERLAP0.623159-
DOCK_MAX_CLASH_OVERLAP0.623170-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.938255-
DOCK_PRE_RANK3.486768-
DOCK_PRE_RANK3.982846-
DOCK_PRE_RANK3.434576-
DOCK_PRE_RANK1.978426-
DOCK_PRE_RANK3.563268-
DOCK_PRIMARY_POSE_ID6565-
DOCK_PRIMARY_POSE_ID7918-
DOCK_PRIMARY_POSE_ID8604-
DOCK_PRIMARY_POSE_ID10031-
DOCK_PRIMARY_POSE_ID12029-
DOCK_PRIMARY_POSE_ID14720-
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_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP233;A:ASP88;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE196;A:PHE238;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:FAD501;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASN41;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NCc1ccccc1)c1ccccc1-
DOCK_SCORE-23.684300-
DOCK_SCORE-28.218600-
DOCK_SCORE-33.326000-
DOCK_SCORE-23.981000-
DOCK_SCORE-20.599600-
DOCK_SCORE-31.788300-
DOCK_SCORE_INTER-25.238200-
DOCK_SCORE_INTER-30.102100-
DOCK_SCORE_INTER-34.877800-
DOCK_SCORE_INTER-24.890700-
DOCK_SCORE_INTER-21.382700-
DOCK_SCORE_INTER-32.339100-
DOCK_SCORE_INTER_KCAL-6.028043-
DOCK_SCORE_INTER_KCAL-7.189766-
DOCK_SCORE_INTER_KCAL-8.330423-
DOCK_SCORE_INTER_KCAL-5.945044-
DOCK_SCORE_INTER_KCAL-5.107172-
DOCK_SCORE_INTER_KCAL-7.724065-
DOCK_SCORE_INTER_NORM-1.201820-
DOCK_SCORE_INTER_NORM-1.433440-
DOCK_SCORE_INTER_NORM-1.660850-
DOCK_SCORE_INTER_NORM-1.185270-
DOCK_SCORE_INTER_NORM-1.018220-
DOCK_SCORE_INTER_NORM-1.539960-
DOCK_SCORE_INTRA1.553900-
DOCK_SCORE_INTRA1.883590-
DOCK_SCORE_INTRA1.551820-
DOCK_SCORE_INTRA0.909681-
DOCK_SCORE_INTRA0.783074-
DOCK_SCORE_INTRA0.550827-
DOCK_SCORE_INTRA_KCAL0.371143-
DOCK_SCORE_INTRA_KCAL0.449888-
DOCK_SCORE_INTRA_KCAL0.370646-
DOCK_SCORE_INTRA_KCAL0.217274-
DOCK_SCORE_INTRA_KCAL0.187034-
DOCK_SCORE_INTRA_KCAL0.131563-
DOCK_SCORE_INTRA_NORM0.073995-
DOCK_SCORE_INTRA_NORM0.089695-
DOCK_SCORE_INTRA_NORM0.073896-
DOCK_SCORE_INTRA_NORM0.043318-
DOCK_SCORE_INTRA_NORM0.037289-
DOCK_SCORE_INTRA_NORM0.026230-
DOCK_SCORE_KCAL-5.656900-
DOCK_SCORE_KCAL-6.739900-
DOCK_SCORE_KCAL-7.959782-
DOCK_SCORE_KCAL-5.727766-
DOCK_SCORE_KCAL-4.920132-
DOCK_SCORE_KCAL-7.592508-
DOCK_SCORE_NORM-1.127830-
DOCK_SCORE_NORM-1.343740-
DOCK_SCORE_NORM-1.586950-
DOCK_SCORE_NORM-1.141950-
DOCK_SCORE_NORM-0.980933-
DOCK_SCORE_NORM-1.513730-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_FORMULAC13H14N2O4S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
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_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_LOGP0.812500-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_MW326.399000-
DOCK_SOURCE_NAMEZ45537933-
DOCK_SOURCE_NAMEZ45537933-
DOCK_SOURCE_NAMEZ45537933-
DOCK_SOURCE_NAMEZ45537933-
DOCK_SOURCE_NAMEZ45537933-
DOCK_SOURCE_NAMEZ45537933-
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_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_STRAIN_DELTA22.257993-
DOCK_STRAIN_DELTA19.081084-
DOCK_STRAIN_DELTA16.843882-
DOCK_STRAIN_DELTA28.852349-
DOCK_STRAIN_DELTA24.439683-
DOCK_STRAIN_DELTA22.809307-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT22-
EXACT_MASS326.039498928Da
FORMULAC13H14N2O4S2-
HBA4-
HBD2-
LOGP0.8124999999999993-
MOL_WEIGHT326.399g/mol
QED_SCORE0.8477051796049108-
ROTATABLE_BONDS5-
TPSA106.32999999999998A^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
 2.009788458540564 -20.5996 8 0.62 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.4732770804134097 -23.981 9 0.69 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.510541205591343 -28.2186 15 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.5921666043258553 -31.7883 16 0.76 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.966350797122376 -23.6843 15 0.88 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.003880070761457 -33.326 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
508 2.009788458540564 -1.01822 -20.5996 7 15 8 0.62 - - - - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.4 Open pose
T15 — T15 1 poses · report selection_import_t15
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
545 3.4732770804134097 -1.18527 -23.981 4 15 9 0.69 - - - - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.9 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
466 3.510541205591343 -1.43344 -28.2186 11 17 15 0.94 0.50 0.60 0.70 - no geometry warning; 6 clashes; 3 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
482 3.5921666043258553 -1.53996 -31.7883 11 18 16 0.76 0.47 0.45 0.45 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 22.8 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
469 3.966350797122376 -1.20182 -23.6843 13 15 15 0.88 0.62 0.64 0.64 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 22.3 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
474 4.003880070761457 -1.66085 -33.326 9 23 16 0.84 0.56 0.43 0.57 - no geometry warning; 6 clashes; 3 protein clashes 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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