FAIRMol

KB_HAT_11

ID 1553

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

SMILES: O=C(NCCCn1cnc2ccccc21)c1ccc(NC(=O)c2ccco2)cc1

Formula: C22H20N4O3 | MW: 388.4270000000001

LogP: 3.7017000000000024 | TPSA: 89.16000000000001

HBA/HBD: 4/2 | RotB: 7

InChIKey: XTRBEEOYCWUDTQ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Secondary amine ×2

Ring system

Benzene ×2 Furan
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.208770-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK2.473082-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.634019-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK2.473082-
DOCK_PRIMARY_POSE_ID13205-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_SCAFFOLDO=C(NCCCn1cnc2ccccc21)c1ccc(NC(=O)c2ccco2)cc1-
DOCK_SCORE-33.233400-
DOCK_SCORE_INTER-35.054300-
DOCK_SCORE_INTER_KCAL-8.372579-
DOCK_SCORE_INTER_NORM-1.208770-
DOCK_SCORE_INTRA1.820840-
DOCK_SCORE_INTRA_KCAL0.434900-
DOCK_SCORE_INTRA_NORM0.062787-
DOCK_SCORE_KCAL-7.937665-
DOCK_SCORE_NORM-1.145980-
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_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC22H20N4O3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.701700-
DOCK_SOURCE_MW388.427000-
DOCK_SOURCE_NAMEKB_HAT_11-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA89.160000-
DOCK_STRAIN_DELTA10.507392-
DOCK_STRAIN_OK1-
DOCK_TARGETT08-
EXACT_MASS388.15354049999996Da
FORMULAC22H20N4O3-
HBA4-
HBD2-
LOGP3.7017000000000024-
MOL_WEIGHT388.4270000000001g/mol
QED_SCORE0.4725544881523384-
ROTATABLE_BONDS7-
TPSA89.16000000000001A^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
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 2.473081930445353 -33.2334 13 0.68 - Best pose
T08 — T08 2 poses · report dockmulti_91311c650f2e_T08
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
352 2.473081930445353 -1.20877 -33.2334 7 15 13 0.68 0.33 0.40 0.60 - no geometry warning; 7 clashes; 6 protein contact clashes Open pose
353 3.5331013524413586 -1.14832 -34.4878 8 15 14 0.74 0.50 0.40 0.60 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 28.6 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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