FAIRMol

KB_HAT_6

ID 165

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

SMILES: COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)C2CCCC2)cc1

Formula: C24H26ClN3O3 | MW: 439.9430000000003

LogP: 4.3327000000000035 | TPSA: 71.0

HBA/HBD: 4/1 | RotB: 6

InChIKey: FYSOKTDQYWUAAB-JOCHJYFZSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Lactam Chlorine Aryl ether Imine Ether

Ring system

Benzene ×2 Cyclopentane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.878211-
DOCK_BASE_INTER_RANK-0.679949-
DOCK_BASE_INTER_RANK-0.631169-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.307001-
DOCK_FINAL_RANK3.308148-
DOCK_FINAL_RANK2.605523-
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:ALA101-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.706287-
DOCK_MAX_CLASH_OVERLAP0.624343-
DOCK_MAX_CLASH_OVERLAP0.624377-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.242043-
DOCK_PRE_RANK3.263585-
DOCK_PRE_RANK2.567817-
DOCK_PRIMARY_POSE_ID112-
DOCK_PRIMARY_POSE_ID11607-
DOCK_PRIMARY_POSE_ID12992-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(NCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1)C1CCCC1-
DOCK_SCAFFOLDO=C(NCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1)C1CCCC1-
DOCK_SCAFFOLDO=C(NCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1)C1CCCC1-
DOCK_SCORE-21.676700-
DOCK_SCORE-18.876800-
DOCK_SCORE-16.394800-
DOCK_SCORE_INTER-27.224500-
DOCK_SCORE_INTER-21.078400-
DOCK_SCORE_INTER-19.566200-
DOCK_SCORE_INTER_KCAL-6.502463-
DOCK_SCORE_INTER_KCAL-5.034492-
DOCK_SCORE_INTER_KCAL-4.673309-
DOCK_SCORE_INTER_NORM-0.878211-
DOCK_SCORE_INTER_NORM-0.679949-
DOCK_SCORE_INTER_NORM-0.631169-
DOCK_SCORE_INTRA5.547870-
DOCK_SCORE_INTRA2.201620-
DOCK_SCORE_INTRA3.171290-
DOCK_SCORE_INTRA_KCAL1.325087-
DOCK_SCORE_INTRA_KCAL0.525848-
DOCK_SCORE_INTRA_KCAL0.757450-
DOCK_SCORE_INTRA_NORM0.178963-
DOCK_SCORE_INTRA_NORM0.071020-
DOCK_SCORE_INTRA_NORM0.102300-
DOCK_SCORE_KCAL-5.177393-
DOCK_SCORE_KCAL-4.508648-
DOCK_SCORE_KCAL-3.915832-
DOCK_SCORE_NORM-0.699248-
DOCK_SCORE_NORM-0.608929-
DOCK_SCORE_NORM-0.528865-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000136-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000004-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC24H26ClN3O3-
DOCK_SOURCE_FORMULAC24H26ClN3O3-
DOCK_SOURCE_FORMULAC24H26ClN3O3-
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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.332700-
DOCK_SOURCE_LOGP4.332700-
DOCK_SOURCE_LOGP4.332700-
DOCK_SOURCE_MW439.943000-
DOCK_SOURCE_MW439.943000-
DOCK_SOURCE_MW439.943000-
DOCK_SOURCE_NAMEKB_HAT_6-
DOCK_SOURCE_NAMEKB_HAT_6-
DOCK_SOURCE_NAMEKB_HAT_6-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA71.000000-
DOCK_SOURCE_TPSA71.000000-
DOCK_SOURCE_TPSA71.000000-
DOCK_STRAIN_DELTA41.661605-
DOCK_STRAIN_DELTA32.027623-
DOCK_STRAIN_DELTA28.286070-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS439.16626937199993Da
FORMULAC24H26ClN3O3-
HBA4-
HBD1-
LOGP4.3327000000000035-
MOL_WEIGHT439.9430000000003g/mol
QED_SCORE0.7276073109436431-
ROTATABLE_BONDS6-
TPSA71.0A^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
T01 T01 selection_import_t01 1
native pose available
 1.3070005296769491 -21.6767 17 0.81 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.605522571392557 -16.3948 7 0.88 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.308147745141639 -18.8768 8 0.62 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
112 1.3070005296769491 -0.878211 -21.6767 7 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 41.7 Open pose
T20 — T20 1 poses · report selection_import_t20
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
113 2.605522571392557 -0.631169 -16.3948 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.3 Open 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
86 3.308147745141639 -0.679949 -18.8768 4 10 8 0.62 - - - - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 32.0 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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