FAIRMol

ulfkktlib_3115

ID 1999

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

SMILES: NNC(=O)[C@H](N[NH3+])c1ccc2ccccc2n1

Formula: C11H14N5O+ | MW: 232.26700000000002

LogP: -0.9876999999999998 | TPSA: 107.67999999999999

HBA/HBD: 4/4 | RotB: 3

InChIKey: ZDJZNBSFFOBENX-SNVBAGLBSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator Retro-amide

Functional group

Carbonyl Amide Hydrazine

Ring system

Benzene Pyridine Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.982800-
DOCK_BASE_INTER_RANK-1.466560-
DOCK_BASE_INTER_RANK-1.160660-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.014758-
DOCK_FINAL_RANK2.879390-
DOCK_FINAL_RANK3.082691-
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:ARG171-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2311-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3621-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.629852-
DOCK_MAX_CLASH_OVERLAP0.636840-
DOCK_MAX_CLASH_OVERLAP0.629888-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.985354-
DOCK_PRE_RANK2.799201-
DOCK_PRE_RANK2.974022-
DOCK_PRIMARY_POSE_ID2914-
DOCK_PRIMARY_POSE_ID11079-
DOCK_PRIMARY_POSE_ID13126-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG361;A:ASP231;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:ILE378;A:LEU332;A:LEU334;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc2ncccc2c1-
DOCK_SCAFFOLDc1ccc2ncccc2c1-
DOCK_SCAFFOLDc1ccc2ncccc2c1-
DOCK_SCORE-34.433000-
DOCK_SCORE-23.138500-
DOCK_SCORE-18.899300-
DOCK_SCORE_INTER-33.707700-
DOCK_SCORE_INTER-24.931600-
DOCK_SCORE_INTER-19.731200-
DOCK_SCORE_INTER_KCAL-8.050949-
DOCK_SCORE_INTER_KCAL-5.954813-
DOCK_SCORE_INTER_KCAL-4.712718-
DOCK_SCORE_INTER_NORM-1.982800-
DOCK_SCORE_INTER_NORM-1.466560-
DOCK_SCORE_INTER_NORM-1.160660-
DOCK_SCORE_INTRA-0.725302-
DOCK_SCORE_INTRA1.793040-
DOCK_SCORE_INTRA0.831933-
DOCK_SCORE_INTRA_KCAL-0.173235-
DOCK_SCORE_INTRA_KCAL0.428260-
DOCK_SCORE_INTRA_KCAL0.198704-
DOCK_SCORE_INTRA_NORM-0.042665-
DOCK_SCORE_INTRA_NORM0.105473-
DOCK_SCORE_INTRA_NORM0.048937-
DOCK_SCORE_KCAL-8.224184-
DOCK_SCORE_KCAL-5.526538-
DOCK_SCORE_KCAL-4.514022-
DOCK_SCORE_NORM-2.025470-
DOCK_SCORE_NORM-1.361090-
DOCK_SCORE_NORM-1.111720-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H14N5O+-
DOCK_SOURCE_FORMULAC11H14N5O+-
DOCK_SOURCE_FORMULAC11H14N5O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS17.000000-
DOCK_SOURCE_HEAVY_ATOMS17.000000-
DOCK_SOURCE_HEAVY_ATOMS17.000000-
DOCK_SOURCE_LOGP-0.987700-
DOCK_SOURCE_LOGP-0.987700-
DOCK_SOURCE_LOGP-0.987700-
DOCK_SOURCE_MW232.267000-
DOCK_SOURCE_MW232.267000-
DOCK_SOURCE_MW232.267000-
DOCK_SOURCE_NAMEulfkktlib_3115-
DOCK_SOURCE_NAMEulfkktlib_3115-
DOCK_SOURCE_NAMEulfkktlib_3115-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA107.680000-
DOCK_SOURCE_TPSA107.680000-
DOCK_SOURCE_TPSA107.680000-
DOCK_STRAIN_DELTA23.151459-
DOCK_STRAIN_DELTA48.040668-
DOCK_STRAIN_DELTA59.076796-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS232.11928648808998Da
FORMULAC11H14N5O+-
HBA4-
HBD4-
LOGP-0.9876999999999998-
MOL_WEIGHT232.26700000000002g/mol
QED_SCORE0.3094632957264098-
ROTATABLE_BONDS3-
TPSA107.67999999999999A^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
T05 T05 selection_import_t05 1
native pose available
 1.0147583290048947 -34.433 11 0.65 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.879389713994691 -23.1385 6 0.50 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.082690505797992 -18.8993 6 0.75 - Best pose
T05 — T05 1 poses · report selection_import_t05
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
204 1.0147583290048947 -1.9828 -34.433 12 13 11 0.65 0.71 0.67 0.80 - no geometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 23.2 Open pose
T17 — T17 1 poses · report selection_import_t17
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
236 2.879389713994691 -1.46656 -23.1385 11 13 6 0.50 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 48.0 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
247 3.082690505797992 -1.16066 -18.8993 7 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 59.1 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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