FAIRMol

KB_HAT_192

ID 1020

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: O=[S@]1N=C(NCCCN(Cc2ccc(F)cc2)c2ccccn2)/C(=N/Cc2ccncc2)N1

Formula: C23H24FN7OS | MW: 465.55800000000016

LogP: 2.7811000000000012 | TPSA: 94.86999999999999

HBA/HBD: 6/2 | RotB: 9

InChIKey: PZJSGOBBIQXXKF-XIFFEERXSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator ×2 P-gp efflux flag

Functional group

Secondary amine Tertiary amine Fluorine Amidine ×2 Imine ×2 Sulfinyl

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.610120-
DOCK_BASE_INTER_RANK-0.575627-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.741143-
DOCK_FINAL_RANK7.620660-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.657783-
DOCK_MAX_CLASH_OVERLAP0.657715-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.144936-
DOCK_PRE_RANK4.726560-
DOCK_PRIMARY_POSE_ID6769-
DOCK_PRIMARY_POSE_ID47548-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDO=S1N=C(NCCCN(Cc2ccccc2)c2ccccn2)C(=NCc2ccncc2)N1-
DOCK_SCAFFOLDO=S1N=C(NCCCN(Cc2ccccc2)c2ccccn2)C(NCc2ccncc2)=N1-
DOCK_SCORE-22.159600-
DOCK_SCORE-18.799500-
DOCK_SCORE_INTER-20.134000-
DOCK_SCORE_INTER-18.995700-
DOCK_SCORE_INTER_KCAL-4.808925-
DOCK_SCORE_INTER_KCAL-4.537047-
DOCK_SCORE_INTER_NORM-0.610120-
DOCK_SCORE_INTER_NORM-0.575627-
DOCK_SCORE_INTRA-2.025600-
DOCK_SCORE_INTRA0.196139-
DOCK_SCORE_INTRA_KCAL-0.483806-
DOCK_SCORE_INTRA_KCAL0.046847-
DOCK_SCORE_INTRA_NORM-0.061382-
DOCK_SCORE_INTRA_NORM0.005944-
DOCK_SCORE_KCAL-5.292732-
DOCK_SCORE_KCAL-4.490185-
DOCK_SCORE_NORM-0.671502-
DOCK_SCORE_NORM-0.569683-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC23H24FN7OS-
DOCK_SOURCE_FORMULAC23H24FN7OS-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_LOGP2.781100-
DOCK_SOURCE_MW465.558000-
DOCK_SOURCE_MW465.558000-
DOCK_SOURCE_NAMEKB_HAT_192-
DOCK_SOURCE_NAMEKB_HAT_192-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA94.870000-
DOCK_SOURCE_TPSA94.870000-
DOCK_STRAIN_DELTA55.270115-
DOCK_STRAIN_DELTA60.235007-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT20-
EXACT_MASS465.17470760800006Da
FORMULAC23H24FN7OS-
HBA6-
HBD2-
LOGP2.7811000000000012-
MOL_WEIGHT465.55800000000016g/mol
QED_SCORE0.47411464084894805-
ROTATABLE_BONDS9-
TPSA94.86999999999999A^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
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 6.741142825094766 -22.1596 13 0.68 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 2
native pose available
 7.620660137225779 -18.7995 7 0.88 - Best pose
T04 — T04 2 poses · report dockmulti_91311c650f2e_T04
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
182 6.741142825094766 -0.61012 -22.1596 3 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 55.3 Open pose
183 7.202214482198623 -0.731133 -24.8523 3 13 13 0.68 0.17 0.20 0.20 - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 44.1 Open pose
T20 — T20 2 poses · report dockmulti_91311c650f2e_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
583 7.620660137225779 -0.575627 -18.7995 4 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 60.2 Open pose
584 7.818631117499034 -0.482208 -16.4342 3 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 52.9 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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