FAIRMol

Z45612920

ID 3713

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)sc2c1

Formula: C20H14F2N2O2S2 | MW: 416.4740000000001

LogP: 5.350720000000003 | TPSA: 59.06

HBA/HBD: 4/1 | RotB: 4

InChIKey: HPWBNQMWNITKQZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic ×3

Functional group

Sulfonamide Fluorine ×2

Ring system

Benzene ×3 Benzothiazole Thiazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.875689-
DOCK_BASE_INTER_RANK-1.117300-
DOCK_BASE_INTER_RANK-1.077210-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.589826-
DOCK_FINAL_RANK0.424193-
DOCK_FINAL_RANK4.944598-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLN4391-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626369-
DOCK_MAX_CLASH_OVERLAP0.626360-
DOCK_MAX_CLASH_OVERLAP0.626330-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.568315-
DOCK_PRE_RANK0.406260-
DOCK_PRE_RANK4.928949-
DOCK_PRIMARY_POSE_ID7315-
DOCK_PRIMARY_POSE_ID12717-
DOCK_PRIMARY_POSE_ID14771-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS57;C:GLN439;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1-
DOCK_SCORE-22.479900-
DOCK_SCORE-26.181300-
DOCK_SCORE-29.029100-
DOCK_SCORE_INTER-24.519300-
DOCK_SCORE_INTER-31.284300-
DOCK_SCORE_INTER-30.162000-
DOCK_SCORE_INTER_KCAL-5.856337-
DOCK_SCORE_INTER_KCAL-7.472130-
DOCK_SCORE_INTER_KCAL-7.204073-
DOCK_SCORE_INTER_NORM-0.875689-
DOCK_SCORE_INTER_NORM-1.117300-
DOCK_SCORE_INTER_NORM-1.077210-
DOCK_SCORE_INTRA2.039420-
DOCK_SCORE_INTRA3.834000-
DOCK_SCORE_INTRA1.132950-
DOCK_SCORE_INTRA_KCAL0.487107-
DOCK_SCORE_INTRA_KCAL0.915736-
DOCK_SCORE_INTRA_KCAL0.270601-
DOCK_SCORE_INTRA_NORM0.072836-
DOCK_SCORE_INTRA_NORM0.136928-
DOCK_SCORE_INTRA_NORM0.040462-
DOCK_SCORE_KCAL-5.369234-
DOCK_SCORE_KCAL-6.253299-
DOCK_SCORE_KCAL-6.933484-
DOCK_SCORE_NORM-0.802853-
DOCK_SCORE_NORM-0.935047-
DOCK_SCORE_NORM-1.036750-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.269020-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.045322-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H14F2N2O2S2-
DOCK_SOURCE_FORMULAC20H14F2N2O2S2-
DOCK_SOURCE_FORMULAC20H14F2N2O2S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.350720-
DOCK_SOURCE_LOGP5.350720-
DOCK_SOURCE_LOGP5.350720-
DOCK_SOURCE_MW416.474000-
DOCK_SOURCE_MW416.474000-
DOCK_SOURCE_MW416.474000-
DOCK_SOURCE_NAMEZ45612920-
DOCK_SOURCE_NAMEZ45612920-
DOCK_SOURCE_NAMEZ45612920-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA59.060000-
DOCK_SOURCE_TPSA59.060000-
DOCK_SOURCE_TPSA59.060000-
DOCK_STRAIN_DELTA17.248162-
DOCK_STRAIN_DELTA14.023967-
DOCK_STRAIN_DELTA11.689001-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT11-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS416.04647612800005Da
FORMULAC20H14F2N2O2S2-
HBA4-
HBD1-
LOGP5.350720000000003-
MOL_WEIGHT416.4740000000001g/mol
QED_SCORE0.4878203508376873-
ROTATABLE_BONDS4-
TPSA59.06A^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
T19 T19 selection_import_t19 1
native pose available
 0.4241926104561533 -26.1813 7 0.26 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.5898260359995993 -22.4799 14 0.78 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.94459793995519 -29.0291 13 0.62 - Best pose
T19 — T19 1 poses · report selection_import_t19
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
516 0.4241926104561533 -1.1173 -26.1813 3 21 7 0.26 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein contact clashes; 1 cofactor-context clash 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
541 2.5898260359995993 -0.875689 -22.4799 3 15 14 0.78 0.40 0.40 0.50 - no geometry warning; 12 clashes; 1 protein clash 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
533 4.94459793995519 -1.07721 -29.0291 7 18 13 0.62 0.33 0.36 0.36 - no geometry warning; 9 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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