FAIRMol

Z57906434

ID 1063

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

SMILES: Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc2c1

Formula: C19H20N2O4S | MW: 372.44600000000014

LogP: 2.935460000000001 | TPSA: 102.39999999999999

HBA/HBD: 4/2 | RotB: 4

InChIKey: IVHZLZRFYIACML-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Furan Benzofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.086280-
DOCK_BASE_INTER_RANK-0.866465-
DOCK_BASE_INTER_RANK-1.019150-
DOCK_BASE_INTER_RANK-1.468630-
DOCK_BASE_INTER_RANK-0.975432-
DOCK_BASE_INTER_RANK-0.972343-
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_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK4.070340-
DOCK_FINAL_RANK4.280191-
DOCK_FINAL_RANK3.845603-
DOCK_FINAL_RANK0.475444-
DOCK_FINAL_RANK0.662506-
DOCK_FINAL_RANK3.023768-
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:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET781-
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_OVERLAP0.656077-
DOCK_MAX_CLASH_OVERLAP0.656062-
DOCK_MAX_CLASH_OVERLAP0.656048-
DOCK_MAX_CLASH_OVERLAP0.656049-
DOCK_MAX_CLASH_OVERLAP0.656050-
DOCK_MAX_CLASH_OVERLAP0.656015-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.049727-
DOCK_PRE_RANK4.262987-
DOCK_PRE_RANK3.007588-
DOCK_PRE_RANK3.830747-
DOCK_PRE_RANK0.629675-
DOCK_PRE_RANK0.440386-
DOCK_PRIMARY_POSE_ID12027-
DOCK_PRIMARY_POSE_ID14042-
DOCK_PRIMARY_POSE_ID7248-
DOCK_PRIMARY_POSE_ID1854-
DOCK_PRIMARY_POSE_ID14717-
DOCK_PRIMARY_POSE_ID7913-
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_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:SER99;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN41;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc2ccccc2o1-
DOCK_SCORE-17.743600-
DOCK_SCORE-19.268900-
DOCK_SCORE-35.224800-
DOCK_SCORE-23.262300-
DOCK_SCORE-21.967700-
DOCK_SCORE-20.294900-
DOCK_SCORE_INTER-26.497900-
DOCK_SCORE_INTER-25.280900-
DOCK_SCORE_INTER-22.528100-
DOCK_SCORE_INTER-25.361200-
DOCK_SCORE_INTER-28.243200-
DOCK_SCORE_INTER-38.184400-
DOCK_SCORE_INTER_KCAL-6.038242-
DOCK_SCORE_INTER_KCAL-6.057421-
DOCK_SCORE_INTER_KCAL-6.745775-
DOCK_SCORE_INTER_KCAL-5.380747-
DOCK_SCORE_INTER_KCAL-6.328917-
DOCK_SCORE_INTER_KCAL-9.120191-
DOCK_SCORE_INTER_NORM-1.468630-
DOCK_SCORE_INTER_NORM-0.972343-
DOCK_SCORE_INTER_NORM-0.866465-
DOCK_SCORE_INTER_NORM-1.019150-
DOCK_SCORE_INTER_NORM-1.086280-
DOCK_SCORE_INTER_NORM-0.975432-
DOCK_SCORE_INTRA3.393580-
DOCK_SCORE_INTRA6.012070-
DOCK_SCORE_INTRA6.202910-
DOCK_SCORE_INTRA4.784510-
DOCK_SCORE_INTRA2.959610-
DOCK_SCORE_INTRA4.974670-
DOCK_SCORE_INTRA_KCAL1.188180-
DOCK_SCORE_INTRA_KCAL1.142761-
DOCK_SCORE_INTRA_KCAL0.810543-
DOCK_SCORE_INTRA_KCAL1.481540-
DOCK_SCORE_INTRA_KCAL0.706891-
DOCK_SCORE_INTRA_KCAL1.435959-
DOCK_SCORE_INTRA_NORM0.238573-
DOCK_SCORE_INTRA_NORM0.130522-
DOCK_SCORE_INTRA_NORM0.231233-
DOCK_SCORE_INTRA_NORM0.113831-
DOCK_SCORE_INTRA_NORM0.191333-
DOCK_SCORE_INTRA_NORM0.184019-
DOCK_SCORE_KCAL-5.556107-
DOCK_SCORE_KCAL-4.847356-
DOCK_SCORE_KCAL-4.602300-
DOCK_SCORE_KCAL-4.237988-
DOCK_SCORE_KCAL-8.413303-
DOCK_SCORE_KCAL-5.246897-
DOCK_SCORE_NORM-0.780575-
DOCK_SCORE_NORM-1.354800-
DOCK_SCORE_NORM-0.894705-
DOCK_SCORE_NORM-0.682446-
DOCK_SCORE_NORM-0.741110-
DOCK_SCORE_NORM-0.844910-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.006200-
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_NORM0.000238-
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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_FORMULAC19H20N2O4S-
DOCK_SOURCE_FORMULAC19H20N2O4S-
DOCK_SOURCE_FORMULAC19H20N2O4S-
DOCK_SOURCE_FORMULAC19H20N2O4S-
DOCK_SOURCE_FORMULAC19H20N2O4S-
DOCK_SOURCE_FORMULAC19H20N2O4S-
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_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_LOGP2.935460-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_MW372.446000-
DOCK_SOURCE_NAMEZ57906434-
DOCK_SOURCE_NAMEZ57906434-
DOCK_SOURCE_NAMEZ57906434-
DOCK_SOURCE_NAMEZ57906434-
DOCK_SOURCE_NAMEZ57906434-
DOCK_SOURCE_NAMEZ57906434-
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_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_SOURCE_TPSA102.400000-
DOCK_STRAIN_DELTA26.734381-
DOCK_STRAIN_DELTA12.254947-
DOCK_STRAIN_DELTA10.813152-
DOCK_STRAIN_DELTA25.371720-
DOCK_STRAIN_DELTA13.305214-
DOCK_STRAIN_DELTA16.480278-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT18-
DOCK_TARGETT21-
DOCK_TARGETT12-
DOCK_TARGETT22-
DOCK_TARGETT03-
DOCK_TARGETT11-
EXACT_MASS372.11437811999997Da
FORMULAC19H20N2O4S-
HBA4-
HBD2-
LOGP2.935460000000001-
MOL_WEIGHT372.44600000000014g/mol
QED_SCORE0.7348024875080539-
ROTATABLE_BONDS4-
TPSA102.39999999999999A^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
 0.4754442014664873 -17.7436 7 0.54 - Best pose
T03 T03 selection_import_t03 1
native pose available
 0.6625064591564637 -20.2949 13 0.65 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.0237680125739086 -19.2689 14 0.78 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.8456029025782232 -23.2623 14 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.070340177265735 -21.9677 13 0.93 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.280190594778117 -35.2248 16 0.76 - 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
506 0.4754442014664873 -0.866465 -17.7436 3 13 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein contact clashes; moderate strain Δ 26.7 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
499 0.6625064591564637 -1.01915 -20.2949 5 15 13 0.65 0.14 0.20 0.20 - no geometry warning; 6 clashes; 5 protein contact clashes; moderate strain Δ 25.4 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
474 3.0237680125739086 -0.972343 -19.2689 4 18 14 0.78 0.40 0.40 0.50 - no geometry warning; 6 clashes; 2 protein clashes 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
461 3.8456029025782232 -1.08628 -23.2623 12 17 14 0.88 0.42 0.50 0.60 - no geometry warning; 6 clashes; 3 protein clashes 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
484 4.070340177265735 -0.975432 -21.9677 12 17 13 0.93 0.67 0.78 0.75 - no geometry warning; 7 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
479 4.280190594778117 -1.46863 -35.2248 14 17 16 0.76 0.40 0.45 0.55 - no geometry warning; 6 clashes; 3 protein clashes Open pose
Loading PharmaFP-250 analysis…

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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