FAIRMol

KB_HAT_67

ID 372

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: CN(c1nc(N2CCN(C(=O)c3cccc(-c4cccnc4)c3)CC2)cc[nH+]1)[C@H]1CC[N@H+](C)CC1

Formula: C27H35N7O+2 | MW: 473.6250000000004

LogP: 1.0334000000000014 | TPSA: 71.15

HBA/HBD: 5/1 | RotB: 5

InChIKey: JKLUROCNSHNXJR-UHFFFAOYSA-P

Recognized patterns

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

Bio motif

ATP mimic pyrimidine N-Methyl amide ×2 H-bond acceptor N ×6 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×3

Functional group

Carbonyl Amide Tertiary amine ×3 Lactam

Ring system

Benzene Pyridine Piperidine Pyrimidine Pipecolinyl ring
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.763360-
DOCK_BASE_INTER_RANK-0.831483-
DOCK_BASE_INTER_RANK-0.725491-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK6.435097-
DOCK_FINAL_RANK6.929140-
DOCK_FINAL_RANK6.051948-
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:ALA321-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659176-
DOCK_MAX_CLASH_OVERLAP0.656195-
DOCK_MAX_CLASH_OVERLAP0.659174-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.646190-
DOCK_PRE_RANK4.998554-
DOCK_PRE_RANK5.125111-
DOCK_PRIMARY_POSE_ID564-
DOCK_PRIMARY_POSE_ID3751-
DOCK_PRIMARY_POSE_ID15559-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCAFFOLDO=C(c1cccc(-c2cccnc2)c1)N1CCN(c2cc[nH+]c(NC3CC[NH2+]CC3)n2)CC1-
DOCK_SCORE-25.367000-
DOCK_SCORE-32.476100-
DOCK_SCORE-24.787600-
DOCK_SCORE_INTER-26.717600-
DOCK_SCORE_INTER-29.101900-
DOCK_SCORE_INTER-25.392200-
DOCK_SCORE_INTER_KCAL-6.381392-
DOCK_SCORE_INTER_KCAL-6.950872-
DOCK_SCORE_INTER_KCAL-6.064825-
DOCK_SCORE_INTER_NORM-0.763360-
DOCK_SCORE_INTER_NORM-0.831483-
DOCK_SCORE_INTER_NORM-0.725491-
DOCK_SCORE_INTRA1.350610-
DOCK_SCORE_INTRA-3.374230-
DOCK_SCORE_INTRA0.604607-
DOCK_SCORE_INTRA_KCAL0.322588-
DOCK_SCORE_INTRA_KCAL-0.805921-
DOCK_SCORE_INTRA_KCAL0.144408-
DOCK_SCORE_INTRA_NORM0.038589-
DOCK_SCORE_INTRA_NORM-0.096407-
DOCK_SCORE_INTRA_NORM0.017275-
DOCK_SCORE_KCAL-6.058806-
DOCK_SCORE_KCAL-7.756787-
DOCK_SCORE_KCAL-5.920419-
DOCK_SCORE_NORM-0.724771-
DOCK_SCORE_NORM-0.927890-
DOCK_SCORE_NORM-0.708216-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_FORMULAC27H35N7O+2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_LOGP1.033400-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_MW473.625000-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_NAMEKB_HAT_67-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_SOURCE_TPSA71.150000-
DOCK_STRAIN_DELTA41.815127-
DOCK_STRAIN_DELTA44.176430-
DOCK_STRAIN_DELTA27.447276-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT09-
EXACT_MASS473.28921158018005Da
FORMULAC27H35N7O+2-
HBA5-
HBD1-
LOGP1.0334000000000014-
MOL_WEIGHT473.6250000000004g/mol
QED_SCORE0.5996069811982734-
ROTATABLE_BONDS5-
TPSA71.15A^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
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 6.051947950059093 -24.7876 15 0.71 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 6.435097382084817 -25.367 15 0.71 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 6.929139539328095 -32.4761 17 0.85 - Best pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
362 6.051947950059093 -0.725491 -24.7876 3 19 15 0.71 0.14 0.17 0.17 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 27.4 Open pose
360 7.081412667625094 -0.792379 -30.8426 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 48.6 Open pose
361 10.634335700671578 -0.604498 -24.2566 2 12 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 21 clashes; 2 protein clashes; high strain Δ 34.3 Open pose
363 11.3447361950399 -0.648163 -29.5202 2 12 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 59.3 Open pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_T02
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
564 6.435097382084817 -0.76336 -25.367 2 18 15 0.71 0.20 0.40 0.40 - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 41.8 Open pose
562 6.622736186688672 -0.724749 -25.7739 2 20 16 0.76 0.00 0.20 0.20 - no geometry warning; 20 clashes; 4 protein contact clashes; high strain Δ 47.7 Open pose
563 7.724099824193679 -0.651589 -24.4701 2 15 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 40.3 Open pose
565 10.179313852503258 -0.718414 -28.9632 2 19 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 51.1 Open pose
T03 — T03 6 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
433 6.929139539328095 -0.831483 -32.4761 2 19 17 0.85 0.29 0.40 0.40 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 44.2 Open pose
432 7.6897862423845496 -0.666396 -18.4122 0 19 18 0.90 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 62.0 Open pose
434 7.864725185190762 -0.79809 -18.4317 2 20 18 0.90 0.29 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.3 Open pose
431 8.71285521030407 -0.754055 -28.4143 3 16 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 50.8 Open pose
430 10.606329162344084 -0.804457 -25.0823 2 16 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 38.5 Open pose
435 12.16063322607444 -0.832458 -26.8363 3 15 13 0.65 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 47.4 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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