FAIRMol

Z44591573

ID 1210

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

SMILES: COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1

Formula: C20H19N3O4S | MW: 397.45600000000013

LogP: 4.140000000000002 | TPSA: 96.53000000000002

HBA/HBD: 4/3 | RotB: 6

InChIKey: GSIUZBDRHJIEKA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide ×2 Secondary amine ×2 Sulfonamide Urea Aryl ether Ether

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.963331-
DOCK_BASE_INTER_RANK-0.999243-
DOCK_BASE_INTER_RANK-0.813918-
DOCK_BASE_INTER_RANK-1.093580-
DOCK_BASE_INTER_RANK-0.798124-
DOCK_BASE_INTER_RANK-0.691049-
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_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.915046-
DOCK_FINAL_RANK2.313183-
DOCK_FINAL_RANK1.135769-
DOCK_FINAL_RANK2.173560-
DOCK_FINAL_RANK3.342305-
DOCK_FINAL_RANK3.519412-
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:ALA2841-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG391-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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_OVERLAP0.617557-
DOCK_MAX_CLASH_OVERLAP0.617633-
DOCK_MAX_CLASH_OVERLAP0.628773-
DOCK_MAX_CLASH_OVERLAP0.617617-
DOCK_MAX_CLASH_OVERLAP0.617579-
DOCK_MAX_CLASH_OVERLAP0.628806-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.869149-
DOCK_PRE_RANK2.277579-
DOCK_PRE_RANK1.069784-
DOCK_PRE_RANK2.132118-
DOCK_PRE_RANK3.268959-
DOCK_PRE_RANK3.488027-
DOCK_PRIMARY_POSE_ID1971-
DOCK_PRIMARY_POSE_ID3314-
DOCK_PRIMARY_POSE_ID3988-
DOCK_PRIMARY_POSE_ID4672-
DOCK_PRIMARY_POSE_ID11467-
DOCK_PRIMARY_POSE_ID13499-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ARG39;A:GLY225;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ASP231;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCAFFOLDO=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1-
DOCK_SCORE-24.904500-
DOCK_SCORE-25.907000-
DOCK_SCORE-16.531700-
DOCK_SCORE-26.110400-
DOCK_SCORE-16.989400-
DOCK_SCORE-18.761500-
DOCK_SCORE_INTER-26.973300-
DOCK_SCORE_INTER-27.978800-
DOCK_SCORE_INTER-22.789700-
DOCK_SCORE_INTER-30.620100-
DOCK_SCORE_INTER-22.347500-
DOCK_SCORE_INTER-19.349400-
DOCK_SCORE_INTER_KCAL-6.442465-
DOCK_SCORE_INTER_KCAL-6.682624-
DOCK_SCORE_INTER_KCAL-5.443229-
DOCK_SCORE_INTER_KCAL-7.313488-
DOCK_SCORE_INTER_KCAL-5.337611-
DOCK_SCORE_INTER_KCAL-4.621527-
DOCK_SCORE_INTER_NORM-0.963331-
DOCK_SCORE_INTER_NORM-0.999243-
DOCK_SCORE_INTER_NORM-0.813918-
DOCK_SCORE_INTER_NORM-1.093580-
DOCK_SCORE_INTER_NORM-0.798124-
DOCK_SCORE_INTER_NORM-0.691049-
DOCK_SCORE_INTRA2.068800-
DOCK_SCORE_INTRA2.071840-
DOCK_SCORE_INTRA5.699770-
DOCK_SCORE_INTRA4.509720-
DOCK_SCORE_INTRA5.358040-
DOCK_SCORE_INTRA0.587867-
DOCK_SCORE_INTRA_KCAL0.494125-
DOCK_SCORE_INTRA_KCAL0.494851-
DOCK_SCORE_INTRA_KCAL1.361367-
DOCK_SCORE_INTRA_KCAL1.077129-
DOCK_SCORE_INTRA_KCAL1.279746-
DOCK_SCORE_INTRA_KCAL0.140410-
DOCK_SCORE_INTRA_NORM0.073886-
DOCK_SCORE_INTRA_NORM0.073994-
DOCK_SCORE_INTRA_NORM0.203563-
DOCK_SCORE_INTRA_NORM0.161061-
DOCK_SCORE_INTRA_NORM0.191358-
DOCK_SCORE_INTRA_NORM0.020995-
DOCK_SCORE_KCAL-5.948340-
DOCK_SCORE_KCAL-6.187783-
DOCK_SCORE_KCAL-3.948530-
DOCK_SCORE_KCAL-6.236365-
DOCK_SCORE_KCAL-4.057850-
DOCK_SCORE_KCAL-4.481109-
DOCK_SCORE_NORM-0.889445-
DOCK_SCORE_NORM-0.925249-
DOCK_SCORE_NORM-0.590418-
DOCK_SCORE_NORM-0.932514-
DOCK_SCORE_NORM-0.606766-
DOCK_SCORE_NORM-0.670054-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.558211-
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_NORM0.019936-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H19N3O4S-
DOCK_SOURCE_FORMULAC20H19N3O4S-
DOCK_SOURCE_FORMULAC20H19N3O4S-
DOCK_SOURCE_FORMULAC20H19N3O4S-
DOCK_SOURCE_FORMULAC20H19N3O4S-
DOCK_SOURCE_FORMULAC20H19N3O4S-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_LOGP4.140000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_MW397.456000-
DOCK_SOURCE_NAMEZ44591573-
DOCK_SOURCE_NAMEZ44591573-
DOCK_SOURCE_NAMEZ44591573-
DOCK_SOURCE_NAMEZ44591573-
DOCK_SOURCE_NAMEZ44591573-
DOCK_SOURCE_NAMEZ44591573-
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_TPSA96.530000-
DOCK_SOURCE_TPSA96.530000-
DOCK_SOURCE_TPSA96.530000-
DOCK_SOURCE_TPSA96.530000-
DOCK_SOURCE_TPSA96.530000-
DOCK_SOURCE_TPSA96.530000-
DOCK_STRAIN_DELTA32.717083-
DOCK_STRAIN_DELTA27.059822-
DOCK_STRAIN_DELTA42.107963-
DOCK_STRAIN_DELTA30.368824-
DOCK_STRAIN_DELTA45.233182-
DOCK_STRAIN_DELTA24.453995-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS397.109627088Da
FORMULAC20H19N3O4S-
HBA4-
HBD3-
LOGP4.140000000000002-
MOL_WEIGHT397.45600000000013g/mol
QED_SCORE0.5823441080645378-
ROTATABLE_BONDS6-
TPSA96.53000000000002A^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
 1.1357693546221022 -16.5317 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.9150463881723574 -24.9045 12 0.60 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.1735595906442664 -26.1104 13 0.68 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.3131829618973265 -25.907 9 0.53 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.3423050438406383 -16.9894 8 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.51941158421158 -18.7615 5 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
602 1.1357693546221022 -0.813918 -16.5317 0 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein contact clashes; 1 cofactor-context 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
616 1.9150463881723574 -0.963331 -24.9045 3 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.7 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
609 2.1735595906442664 -1.09358 -26.1104 4 14 13 0.68 0.17 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.4 Open pose
T05 — T05 1 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
604 2.3131829618973265 -0.999243 -25.907 5 12 9 0.53 0.14 0.17 0.20 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 27.1 Open pose
T17 — T17 1 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
624 3.3423050438406383 -0.798124 -16.9894 3 18 8 0.67 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 45.2 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
620 3.51941158421158 -0.691049 -18.7615 6 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 24.5 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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