FAIRMol

KB_HAT_83

ID 1151

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

SMILES: Cc1n[nH]c(-c2nc3ccccc3[nH]2)c1C(=O)N[C@H]1CCC[NH2+]C1

Formula: C17H21N6O+ | MW: 325.39600000000024

LogP: 0.7170199999999999 | TPSA: 103.07000000000001

HBA/HBD: 3/4 | RotB: 3

InChIKey: ZWDOCSQUVGUBLT-NSHDSACASA-O

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

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine

Ring system

Benzene Benzimidazole Imidazole Pyrazole Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.923404-
DOCK_BASE_INTER_RANK-1.028530-
DOCK_BASE_INTER_RANK-1.090090-
DOCK_BASE_INTER_RANK-0.778157-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.313074-
DOCK_FINAL_RANK2.090266-
DOCK_FINAL_RANK2.470304-
DOCK_FINAL_RANK2.830447-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER891-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER871-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638346-
DOCK_MAX_CLASH_OVERLAP0.638375-
DOCK_MAX_CLASH_OVERLAP0.638444-
DOCK_MAX_CLASH_OVERLAP0.638423-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.063188-
DOCK_PRE_RANK1.932627-
DOCK_PRE_RANK1.746749-
DOCK_PRE_RANK1.570818-
DOCK_PRIMARY_POSE_ID8915-
DOCK_PRIMARY_POSE_ID20884-
DOCK_PRIMARY_POSE_ID31331-
DOCK_PRIMARY_POSE_ID47460-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:SER87;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG472;A:GLU467;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470-
DOCK_SCAFFOLDO=C(NC1CCC[NH2+]C1)c1cn[nH]c1-c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDO=C(NC1CCC[NH2+]C1)c1cn[nH]c1-c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDO=C(NC1CCC[NH2+]C1)c1cn[nH]c1-c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDO=C(NC1CCC[NH2+]C1)c1cn[nH]c1-c1nc2ccccc2[nH]1-
DOCK_SCORE-17.793200-
DOCK_SCORE-23.247400-
DOCK_SCORE-24.590000-
DOCK_SCORE-14.654800-
DOCK_SCORE_INTER-22.161700-
DOCK_SCORE_INTER-24.684700-
DOCK_SCORE_INTER-26.162200-
DOCK_SCORE_INTER-18.675800-
DOCK_SCORE_INTER_KCAL-5.293233-
DOCK_SCORE_INTER_KCAL-5.895842-
DOCK_SCORE_INTER_KCAL-6.248737-
DOCK_SCORE_INTER_KCAL-4.460640-
DOCK_SCORE_INTER_NORM-0.923404-
DOCK_SCORE_INTER_NORM-1.028530-
DOCK_SCORE_INTER_NORM-1.090090-
DOCK_SCORE_INTER_NORM-0.778157-
DOCK_SCORE_INTRA4.368490-
DOCK_SCORE_INTRA1.437310-
DOCK_SCORE_INTRA1.516040-
DOCK_SCORE_INTRA4.020930-
DOCK_SCORE_INTRA_KCAL1.043396-
DOCK_SCORE_INTRA_KCAL0.343296-
DOCK_SCORE_INTRA_KCAL0.362100-
DOCK_SCORE_INTRA_KCAL0.960383-
DOCK_SCORE_INTRA_NORM0.182021-
DOCK_SCORE_INTRA_NORM0.059888-
DOCK_SCORE_INTRA_NORM0.063168-
DOCK_SCORE_INTRA_NORM0.167539-
DOCK_SCORE_KCAL-4.249835-
DOCK_SCORE_KCAL-5.552549-
DOCK_SCORE_KCAL-5.873223-
DOCK_SCORE_KCAL-3.500240-
DOCK_SCORE_NORM-0.741384-
DOCK_SCORE_NORM-0.968643-
DOCK_SCORE_NORM-1.024580-
DOCK_SCORE_NORM-0.610618-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.056222-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002343-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC17H21N6O+-
DOCK_SOURCE_FORMULAC17H21N6O+-
DOCK_SOURCE_FORMULAC17H21N6O+-
DOCK_SOURCE_FORMULAC17H21N6O+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP0.717020-
DOCK_SOURCE_LOGP0.717020-
DOCK_SOURCE_LOGP0.717020-
DOCK_SOURCE_LOGP0.717020-
DOCK_SOURCE_MW325.396000-
DOCK_SOURCE_MW325.396000-
DOCK_SOURCE_MW325.396000-
DOCK_SOURCE_MW325.396000-
DOCK_SOURCE_NAMEKB_HAT_83-
DOCK_SOURCE_NAMEKB_HAT_83-
DOCK_SOURCE_NAMEKB_HAT_83-
DOCK_SOURCE_NAMEKB_HAT_83-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_STRAIN_DELTA32.831432-
DOCK_STRAIN_DELTA14.627316-
DOCK_STRAIN_DELTA24.059238-
DOCK_STRAIN_DELTA32.993826-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS325.17713571209003Da
FORMULAC17H21N6O+-
HBA3-
HBD4-
LOGP0.7170199999999999-
MOL_WEIGHT325.39600000000024g/mol
QED_SCORE0.5702296236228903-
ROTATABLE_BONDS3-
TPSA103.07000000000001A^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
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 2.0902660510431756 -23.2474 13 0.72 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 2.470303716984835 -24.59 9 0.69 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 2.8304473389957656 -14.6548 4 0.50 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 4
native pose available
 4.313074170633959 -17.7932 16 0.76 - Best pose
T11 — T11 2 poses · report dockmulti_91311c650f2e_T11
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
368 2.0902660510431756 -1.02853 -23.2474 4 18 13 0.72 0.20 0.20 0.25 - no geometry warning; 4 clashes; 6 protein contact clashes; moderate strain Δ 14.6 Open pose
369 2.8548244262345586 -1.01482 -23.2694 5 19 13 0.72 0.20 0.20 0.25 - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 20.7 Open pose
T15 — T15 4 poses · report dockmulti_91311c650f2e_T15
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
489 2.470303716984835 -1.09009 -24.59 6 14 9 0.69 - - - - no geometry warning; 4 clashes; 5 protein contact clashes; high strain Δ 24.1 Open pose
487 2.742849460832907 -0.932847 -17.0033 2 13 7 0.54 - - - - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 24.2 Open pose
490 4.7800997169328765 -0.982002 -18.6301 5 13 7 0.54 - - - - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 42.0 Open pose
488 5.7349765997299595 -0.963697 -17.7461 4 14 7 0.54 - - - - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 58.8 Open pose
T20 — T20 4 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
495 2.8304473389957656 -0.778157 -14.6548 5 8 4 0.50 0.00 0.00 0.00 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 33.0 Open pose
494 3.7799904203235397 -0.748935 -21.3407 5 11 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 21.1 Open pose
493 3.8367402733689686 -0.672556 -14.4404 4 8 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.7 Open pose
496 4.106837121146783 -0.760773 -22.5823 5 10 7 0.88 1.00 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 15.8 Open pose
T06 — T06 4 poses · report dockmulti_91311c650f2e_T06
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
336 4.313074170633959 -0.923404 -17.7932 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 32.8 Open pose
334 4.447134063188696 -0.945074 -18.3873 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 4 clashes; 10 protein contact clashes; high strain Δ 31.1 Open pose
337 6.018948205417651 -1.06444 -20.9389 4 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 20.7 Open pose
335 7.6512185258458585 -1.05202 -21.0445 3 16 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 37.1 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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