FAIRMol

KB_HAT_83

ID 3603

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
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.

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.028530-
DOCK_BASE_INTER_RANK-1.090090-
DOCK_BASE_INTER_RANK-1.036060-
DOCK_BASE_INTER_RANK-1.431710-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK0.068944-
DOCK_FINAL_RANK1.765727-
DOCK_FINAL_RANK3.856404-
DOCK_FINAL_RANK2.116107-
DOCK_FINAL_RANK2.638480-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
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_IFP::C:ALA3381-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.638375-
DOCK_MAX_CLASH_OVERLAP0.638444-
DOCK_MAX_CLASH_OVERLAP0.638392-
DOCK_MAX_CLASH_OVERLAP0.638661-
DOCK_MAX_CLASH_OVERLAP0.638423-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.050379-
DOCK_PRE_RANK1.734952-
DOCK_PRE_RANK3.828883-
DOCK_PRE_RANK2.098800-
DOCK_PRE_RANK2.592041-
DOCK_PRIMARY_POSE_ID6869-
DOCK_PRIMARY_POSE_ID9583-
DOCK_PRIMARY_POSE_ID10241-
DOCK_PRIMARY_POSE_ID12286-
DOCK_PRIMARY_POSE_ID12998-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
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:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ALA338;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55-
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)c1c[nH]nc1-c1nc2ccccc2[nH]1-
DOCK_SCAFFOLDO=C(NC1CCC[NH2+]C1)c1cn[nH]c1-c1nc2ccccc2[nH]1-
DOCK_SCORE-23.247400-
DOCK_SCORE-24.590000-
DOCK_SCORE-24.607200-
DOCK_SCORE-33.338100-
DOCK_SCORE-14.654800-
DOCK_SCORE_INTER-24.684700-
DOCK_SCORE_INTER-26.162200-
DOCK_SCORE_INTER-24.865400-
DOCK_SCORE_INTER-34.361000-
DOCK_SCORE_INTER-18.675800-
DOCK_SCORE_INTER_KCAL-5.895842-
DOCK_SCORE_INTER_KCAL-6.248737-
DOCK_SCORE_INTER_KCAL-5.939001-
DOCK_SCORE_INTER_KCAL-8.206987-
DOCK_SCORE_INTER_KCAL-4.460640-
DOCK_SCORE_INTER_NORM-1.028530-
DOCK_SCORE_INTER_NORM-1.090090-
DOCK_SCORE_INTER_NORM-1.036060-
DOCK_SCORE_INTER_NORM-1.431710-
DOCK_SCORE_INTER_NORM-0.778157-
DOCK_SCORE_INTRA1.437310-
DOCK_SCORE_INTRA1.516040-
DOCK_SCORE_INTRA0.258156-
DOCK_SCORE_INTRA1.022960-
DOCK_SCORE_INTRA4.020930-
DOCK_SCORE_INTRA_KCAL0.343296-
DOCK_SCORE_INTRA_KCAL0.362100-
DOCK_SCORE_INTRA_KCAL0.061660-
DOCK_SCORE_INTRA_KCAL0.244330-
DOCK_SCORE_INTRA_KCAL0.960383-
DOCK_SCORE_INTRA_NORM0.059888-
DOCK_SCORE_INTRA_NORM0.063168-
DOCK_SCORE_INTRA_NORM0.010757-
DOCK_SCORE_INTRA_NORM0.042623-
DOCK_SCORE_INTRA_NORM0.167539-
DOCK_SCORE_KCAL-5.552549-
DOCK_SCORE_KCAL-5.873223-
DOCK_SCORE_KCAL-5.877331-
DOCK_SCORE_KCAL-7.962672-
DOCK_SCORE_KCAL-3.500240-
DOCK_SCORE_NORM-0.968643-
DOCK_SCORE_NORM-1.024580-
DOCK_SCORE_NORM-1.025300-
DOCK_SCORE_NORM-1.389090-
DOCK_SCORE_NORM-0.610618-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.056222-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.002343-
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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC17H21N6O+-
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_HBA3.000000-
DOCK_SOURCE_HBD4.000000-
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_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP0.717020-
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_MW325.396000-
DOCK_SOURCE_NAMEKB_HAT_83-
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_RINGS4.000000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_SOURCE_TPSA103.070000-
DOCK_STRAIN_DELTA14.627316-
DOCK_STRAIN_DELTA24.059238-
DOCK_STRAIN_DELTA21.856226-
DOCK_STRAIN_DELTA13.409122-
DOCK_STRAIN_DELTA32.993826-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS325.17713571209003Da
FORMULAC17H21N6O+-
HBA3-
HBD4-
LOGP0.7170199999999999-
MOL_WEIGHT325.39600000000024g/mol
QED_SCORE0.5702296236228903-
ROTATABLE_BONDS3-
TPSA103.07000000000001A^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
T11 T11 selection_import_t11 1
native pose available
 0.0689438384277055 -23.2474 13 0.72 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.7657273397076747 -24.59 9 0.69 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.1161066595345055 -33.3381 6 0.22 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.6384799842225606 -14.6548 4 0.50 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.85640423398937 -24.6072 11 0.92 - Best pose
T11 — T11 1 poses · report selection_import_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
95 0.0689438384277055 -1.02853 -23.2474 4 18 13 0.72 0.20 0.20 0.25 - no geometry warning; 4 clashes; 3 protein contact clashes Open pose
T15 — T15 1 poses · report selection_import_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
97 1.7657273397076747 -1.09009 -24.59 6 14 9 0.69 - - - - no geometry warning; 4 clashes; 1 protein clash; moderate strain Δ 24.1 Open pose
T19 — T19 1 poses · report selection_import_t19
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
85 2.1161066595345055 -1.43171 -33.3381 9 20 6 0.22 0.17 0.40 0.25 - no geometry warning; 6 clashes; 2 protein clashes 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
119 2.6384799842225606 -0.778157 -14.6548 5 8 4 0.50 0.00 0.00 0.00 - no geometry warning; 4 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
T16 — T16 1 poses · report selection_import_t16
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
76 3.85640423398937 -1.03606 -24.6072 7 14 11 0.92 - - - - no geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 21.9 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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