FAIRMol

KB_HAT_171

ID 708

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C[C@@H]([N@H+]2CC[C@H](NC(=O)C4CC4)CC2)C3)c1

Formula: C25H32N3O4S+ | MW: 470.61500000000035

LogP: 1.536700000000001 | TPSA: 88.94000000000001

HBA/HBD: 4/3 | RotB: 7

InChIKey: LHTVMGXTDAWJKU-QFIPXVFZSA-O

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 ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide Aryl ether Ether

Ring system

Benzene ×2 Piperidine Cyclopropane Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.613463-
DOCK_BASE_INTER_RANK-0.567283-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK6.774173-
DOCK_FINAL_RANK4.770443-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.623845-
DOCK_MAX_CLASH_OVERLAP0.623759-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.771552-
DOCK_PRE_RANK3.584657-
DOCK_PRIMARY_POSE_ID3797-
DOCK_PRIMARY_POSE_ID28553-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG342;A:ARG50;A:ASN20;A:ASP385;A:ASP47;A:GLN341;A:GLU343;A:GLU384;A:GLY240;A:LEU25;A:LEU339;A:LEU382;A:LYS51;A:PRO340;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCAFFOLDO=C(NC1CC[NH+](C2Cc3ccc(NS(=O)(=O)c4ccccc4)cc3C2)CC1)C1CC1-
DOCK_SCORE-19.216500-
DOCK_SCORE-17.466500-
DOCK_SCORE_INTER-20.244300-
DOCK_SCORE_INTER-18.720300-
DOCK_SCORE_INTER_KCAL-4.835270-
DOCK_SCORE_INTER_KCAL-4.471269-
DOCK_SCORE_INTER_NORM-0.613463-
DOCK_SCORE_INTER_NORM-0.567283-
DOCK_SCORE_INTRA1.027780-
DOCK_SCORE_INTRA0.989081-
DOCK_SCORE_INTRA_KCAL0.245481-
DOCK_SCORE_INTRA_KCAL0.236238-
DOCK_SCORE_INTRA_NORM0.031145-
DOCK_SCORE_INTRA_NORM0.029972-
DOCK_SCORE_KCAL-4.589784-
DOCK_SCORE_KCAL-4.171804-
DOCK_SCORE_NORM-0.582319-
DOCK_SCORE_NORM-0.529288-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.264770-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.008023-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_FORMULAC25H32N3O4S+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_LOGP1.536700-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_MW470.615000-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_NAMEKB_HAT_171-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA88.940000-
DOCK_SOURCE_TPSA88.940000-
DOCK_STRAIN_DELTA45.377003-
DOCK_STRAIN_DELTA31.763096-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT14-
EXACT_MASS470.21080392408993Da
FORMULAC25H32N3O4S+-
HBA4-
HBD3-
LOGP1.536700000000001-
MOL_WEIGHT470.61500000000035g/mol
QED_SCORE0.5728211672232362-
ROTATABLE_BONDS7-
TPSA88.94000000000001A^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
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 4.770442877693168 -17.4665 12 0.80 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 6.774172544704101 -19.2165 16 0.80 - Best pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_T14
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
532 4.770442877693168 -0.567283 -17.4665 2 20 12 0.80 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 31.8 Open pose
533 5.109574213778034 -0.618959 -19.228 4 20 10 0.67 0.17 0.20 0.20 - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 36.2 Open pose
535 7.098763569295453 -0.505231 -15.1036 3 12 9 0.60 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 35.2 Open pose
528 8.218984989629886 -0.530987 -14.4845 3 18 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 46.7 Open pose
530 8.862260841449228 -0.553174 -18.3619 4 13 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 33.7 Open pose
529 9.889262723398122 -0.619151 -18.0174 7 13 9 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 45.1 Open pose
534 55.98206295116119 -0.522248 -15.3159 5 15 10 0.67 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
531 60.377650581625716 -0.575121 -16.0515 8 16 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T03 — T03 8 poses · report dockmulti_91311c650f2e_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
479 6.774172544704101 -0.613463 -19.2165 1 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 45.4 Open pose
482 9.293891184868055 -0.808959 -21.7723 4 20 17 0.85 0.43 0.40 0.40 - no geometry warning; 12 clashes; 20 protein contact clashes; high strain Δ 40.0 Open pose
480 7.804777200493802 -0.639075 -16.6446 2 17 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 52.4 Open pose
477 8.210129509625046 -0.710033 -22.6436 4 19 19 0.95 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.1 Open pose
478 9.038859020288022 -0.71094 -18.7518 1 17 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 48.8 Open pose
476 10.486696002617517 -0.701442 -21.3655 2 17 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 44.9 Open pose
481 55.91961421316209 -0.691662 -20.0346 4 18 18 0.90 0.29 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
475 59.612027452374484 -0.556207 -12.5399 4 19 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 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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