FAIRMol

Z56575886

ID 1187

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: O=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1

Formula: C24H19ClN2O3S2 | MW: 483.0140000000002

LogP: 6.045400000000004 | TPSA: 75.27000000000001

HBA/HBD: 4/2 | RotB: 7

InChIKey: DRIXOSNRVOTWBM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide Chlorine

Ring system

Benzene ×3 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.924225-
DOCK_BASE_INTER_RANK-0.842285-
DOCK_BASE_INTER_RANK-0.708222-
DOCK_BASE_INTER_RANK-0.823463-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.812413-
DOCK_FINAL_RANK1.829604-
DOCK_FINAL_RANK1.259526-
DOCK_FINAL_RANK4.450903-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1051-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.627827-
DOCK_MAX_CLASH_OVERLAP0.627702-
DOCK_MAX_CLASH_OVERLAP0.627698-
DOCK_MAX_CLASH_OVERLAP0.638079-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.777811-
DOCK_PRE_RANK1.771229-
DOCK_PRE_RANK1.227832-
DOCK_PRE_RANK4.391831-
DOCK_PRIMARY_POSE_ID1940-
DOCK_PRIMARY_POSE_ID3963-
DOCK_PRIMARY_POSE_ID12122-
DOCK_PRIMARY_POSE_ID14164-
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_t06-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ASP105;A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:LEU17;A:LYS108;A:MET113;A:SER109;A:THR117;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:GLY70;B:HIS11;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCAFFOLDO=C(Nc1ccccc1Cc1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1-
DOCK_SCORE-26.105000-
DOCK_SCORE-21.310000-
DOCK_SCORE-20.840800-
DOCK_SCORE-20.744400-
DOCK_SCORE_INTER-29.575200-
DOCK_SCORE_INTER-26.953100-
DOCK_SCORE_INTER-22.663100-
DOCK_SCORE_INTER-26.350800-
DOCK_SCORE_INTER_KCAL-7.063918-
DOCK_SCORE_INTER_KCAL-6.437640-
DOCK_SCORE_INTER_KCAL-5.412991-
DOCK_SCORE_INTER_KCAL-6.293783-
DOCK_SCORE_INTER_NORM-0.924225-
DOCK_SCORE_INTER_NORM-0.842285-
DOCK_SCORE_INTER_NORM-0.708222-
DOCK_SCORE_INTER_NORM-0.823463-
DOCK_SCORE_INTRA3.470220-
DOCK_SCORE_INTRA5.335230-
DOCK_SCORE_INTRA1.822370-
DOCK_SCORE_INTRA5.606390-
DOCK_SCORE_INTRA_KCAL0.828848-
DOCK_SCORE_INTRA_KCAL1.274298-
DOCK_SCORE_INTRA_KCAL0.435266-
DOCK_SCORE_INTRA_KCAL1.339064-
DOCK_SCORE_INTRA_NORM0.108444-
DOCK_SCORE_INTRA_NORM0.166726-
DOCK_SCORE_INTRA_NORM0.056949-
DOCK_SCORE_INTRA_NORM0.175200-
DOCK_SCORE_KCAL-6.235075-
DOCK_SCORE_KCAL-5.089808-
DOCK_SCORE_KCAL-4.977742-
DOCK_SCORE_KCAL-4.954717-
DOCK_SCORE_NORM-0.815780-
DOCK_SCORE_NORM-0.665937-
DOCK_SCORE_NORM-0.651273-
DOCK_SCORE_NORM-0.648263-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.307918-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.009622-
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_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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H19ClN2O3S2-
DOCK_SOURCE_FORMULAC24H19ClN2O3S2-
DOCK_SOURCE_FORMULAC24H19ClN2O3S2-
DOCK_SOURCE_FORMULAC24H19ClN2O3S2-
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_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP6.045400-
DOCK_SOURCE_LOGP6.045400-
DOCK_SOURCE_LOGP6.045400-
DOCK_SOURCE_LOGP6.045400-
DOCK_SOURCE_MW483.014000-
DOCK_SOURCE_MW483.014000-
DOCK_SOURCE_MW483.014000-
DOCK_SOURCE_MW483.014000-
DOCK_SOURCE_NAMEZ56575886-
DOCK_SOURCE_NAMEZ56575886-
DOCK_SOURCE_NAMEZ56575886-
DOCK_SOURCE_NAMEZ56575886-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_SOURCE_TPSA75.270000-
DOCK_STRAIN_DELTA26.459448-
DOCK_STRAIN_DELTA38.728879-
DOCK_STRAIN_DELTA24.652170-
DOCK_STRAIN_DELTA39.045809-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS482.05256214800005Da
FORMULAC24H19ClN2O3S2-
HBA4-
HBD2-
LOGP6.045400000000004-
MOL_WEIGHT483.0140000000002g/mol
QED_SCORE0.33663711696335125-
ROTATABLE_BONDS7-
TPSA75.27000000000001A^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
 1.2595262327187315 -20.8408 10 0.77 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.8124126569172367 -26.105 12 0.60 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.8296043064384813 -21.31 15 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.450903348602664 -20.7444 9 0.64 - 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
601 1.2595262327187315 -0.708222 -20.8408 2 12 10 0.77 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 24.7 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
585 1.8124126569172367 -0.924225 -26.105 2 17 12 0.60 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 26.5 Open 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
577 1.8296043064384813 -0.842285 -21.31 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; 1 cofactor-context clash; high strain Δ 38.7 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
606 4.450903348602664 -0.823463 -20.7444 10 12 9 0.64 0.25 0.22 0.25 - no geometry warning; 12 clashes; 3 protein clashes; high strain Δ 39.0 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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