FAIRMol

KB_HAT_92

ID 2702

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2c1

Formula: C25H29N3O4S | MW: 467.5910000000003

LogP: 4.191820000000003 | TPSA: 108.13

HBA/HBD: 4/3 | RotB: 5

InChIKey: XWMSIJUDDRVRAM-LBUQITIBSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide

Ring system

Benzene ×2 Pyridine Quinoline Cyclohexane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.620496-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.224009-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.627091-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.172111-
DOCK_PRIMARY_POSE_ID31357-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2c1=O-
DOCK_SCORE-18.215800-
DOCK_SCORE_INTER-20.476400-
DOCK_SCORE_INTER_KCAL-4.890706-
DOCK_SCORE_INTER_NORM-0.620496-
DOCK_SCORE_INTRA2.260510-
DOCK_SCORE_INTRA_KCAL0.539914-
DOCK_SCORE_INTRA_NORM0.068500-
DOCK_SCORE_KCAL-4.350771-
DOCK_SCORE_NORM-0.551995-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC25H29N3O4S-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.191820-
DOCK_SOURCE_MW467.591000-
DOCK_SOURCE_NAMEKB_HAT_92-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA108.130000-
DOCK_STRAIN_DELTA29.531639-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS467.187877408Da
FORMULAC25H29N3O4S-
HBA4-
HBD3-
LOGP4.191820000000003-
MOL_WEIGHT467.5910000000003g/mol
QED_SCORE0.5227235656287106-
ROTATABLE_BONDS5-
TPSA108.13A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 5.2240090687081935 -18.2158 10 0.77 - Best pose
T15 — T15 24 poses · report dockmulti_91311c650f2e_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
515 5.2240090687081935 -0.620496 -18.2158 3 16 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 29.5 Open pose
513 5.73646977535 -0.585236 -18.5685 5 17 13 1.00 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 25.3 Open pose
514 5.845711727710282 -0.631704 -22.1417 3 16 12 0.92 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 22.8 Open pose
511 55.19828201800027 -0.601286 -18.9134 5 15 13 1.00 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
518 55.52087946150446 -0.623762 -20.5491 3 16 12 0.92 - - - - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
501 7.2599647013544555 -0.598808 -20.9159 3 12 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 17.6 Open pose
507 7.372794156749151 -0.619939 -20.6946 4 12 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.4 Open pose
508 7.4131082872502025 -0.676506 -21.4023 3 13 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.8 Open pose
498 7.566851401044603 -0.66059 -23.6357 4 12 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 22.4 Open pose
496 7.812051735718203 -0.61658 -22.4755 3 15 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 20.0 Open pose
503 7.950380273006613 -0.659991 -20.3989 4 16 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
517 57.21424478217132 -0.625544 -21.571 3 13 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
500 57.34897360949446 -0.632261 -18.3183 4 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
504 57.67300377891138 -0.591951 -16.6842 4 13 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
512 57.77299301143768 -0.629489 -19.6022 5 13 11 0.85 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
509 58.11864801951614 -0.643743 -20.3009 5 13 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
516 58.13533905677906 -0.682942 -21.1409 5 15 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
510 58.2050925949175 -0.647881 -21.6264 5 13 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
495 58.68079902653112 -0.645602 -21.7696 4 14 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
505 58.779607903582004 -0.650502 -21.5753 3 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
502 59.05047619916043 -0.584914 -16.908 3 13 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
497 59.254680161979195 -0.656295 -20.3056 3 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
506 59.433449330179 -0.773922 -24.882 4 14 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
499 59.685551964329846 -0.715586 -23.0133 5 17 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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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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⚗ AI Structural Analysis

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