FAIRMol

ulfkktlib_433

ID 1466

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

SMILES: NNc1ccc2nncn2n1

Formula: C5H6N6 | MW: 150.145

LogP: -0.5901000000000001 | TPSA: 81.13

HBA/HBD: 5/2 | RotB: 1

InChIKey: KHYHMEVBVZNXLZ-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×2 Ionizable base ×2

Functional group

Hydrazine

Ring system

Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-2.685810-
DOCK_BASE_INTER_RANK-2.670530-
DOCK_BASE_INTER_RANK-2.679390-
DOCK_BASE_INTER_RANK-2.467980-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID4-
DOCK_FINAL_RANK-1.871243-
DOCK_FINAL_RANK-1.860509-
DOCK_FINAL_RANK-1.859855-
DOCK_FINAL_RANK48.326287-
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:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.643072-
DOCK_MAX_CLASH_OVERLAP0.643086-
DOCK_MAX_CLASH_OVERLAP0.643142-
DOCK_MAX_CLASH_OVERLAP0.643082-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK-1.907676-
DOCK_PRE_RANK-1.897795-
DOCK_PRE_RANK-1.896440-
DOCK_PRE_RANK-1.673713-
DOCK_PRIMARY_POSE_ID2168-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t04-
DOCK_RESIDUE_CONTACTSA:ARG17;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:TYR194-
DOCK_SCAFFOLDc1cnn2cnnc2c1-
DOCK_SCAFFOLDc1cnn2cnnc2c1-
DOCK_SCAFFOLDc1cnn2cnnc2c1-
DOCK_SCAFFOLDc1cnn2cnnc2c1-
DOCK_SCORE-29.357600-
DOCK_SCORE-29.180400-
DOCK_SCORE-29.283200-
DOCK_SCORE-26.792000-
DOCK_SCORE_INTER-29.543900-
DOCK_SCORE_INTER-29.375800-
DOCK_SCORE_INTER-29.473300-
DOCK_SCORE_INTER-27.147800-
DOCK_SCORE_INTER_KCAL-7.056442-
DOCK_SCORE_INTER_KCAL-7.016292-
DOCK_SCORE_INTER_KCAL-7.039580-
DOCK_SCORE_INTER_KCAL-6.484143-
DOCK_SCORE_INTER_NORM-2.685810-
DOCK_SCORE_INTER_NORM-2.670530-
DOCK_SCORE_INTER_NORM-2.679390-
DOCK_SCORE_INTER_NORM-2.467980-
DOCK_SCORE_INTRA0.186267-
DOCK_SCORE_INTRA0.195412-
DOCK_SCORE_INTRA0.190132-
DOCK_SCORE_INTRA0.355875-
DOCK_SCORE_INTRA_KCAL0.044489-
DOCK_SCORE_INTRA_KCAL0.046673-
DOCK_SCORE_INTRA_KCAL0.045412-
DOCK_SCORE_INTRA_KCAL0.084999-
DOCK_SCORE_INTRA_NORM0.016933-
DOCK_SCORE_INTRA_NORM0.017765-
DOCK_SCORE_INTRA_NORM0.017285-
DOCK_SCORE_INTRA_NORM0.032352-
DOCK_SCORE_KCAL-7.011945-
DOCK_SCORE_KCAL-6.969622-
DOCK_SCORE_KCAL-6.994175-
DOCK_SCORE_KCAL-6.399162-
DOCK_SCORE_NORM-2.668880-
DOCK_SCORE_NORM-2.652760-
DOCK_SCORE_NORM-2.662110-
DOCK_SCORE_NORM-2.435630-
DOCK_SCORE_RESTR0.000000-
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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC5H6N6-
DOCK_SOURCE_FORMULAC5H6N6-
DOCK_SOURCE_FORMULAC5H6N6-
DOCK_SOURCE_FORMULAC5H6N6-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS11.000000-
DOCK_SOURCE_HEAVY_ATOMS11.000000-
DOCK_SOURCE_HEAVY_ATOMS11.000000-
DOCK_SOURCE_HEAVY_ATOMS11.000000-
DOCK_SOURCE_LOGP-0.590100-
DOCK_SOURCE_LOGP-0.590100-
DOCK_SOURCE_LOGP-0.590100-
DOCK_SOURCE_LOGP-0.590100-
DOCK_SOURCE_MW150.145000-
DOCK_SOURCE_MW150.145000-
DOCK_SOURCE_MW150.145000-
DOCK_SOURCE_MW150.145000-
DOCK_SOURCE_NAMEulfkktlib_433-
DOCK_SOURCE_NAMEulfkktlib_3204-
DOCK_SOURCE_NAMEulfkktlib_1734-
DOCK_SOURCE_NAMEulfkktlib_1444-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA81.130000-
DOCK_SOURCE_TPSA81.130000-
DOCK_SOURCE_TPSA81.130000-
DOCK_SOURCE_TPSA81.130000-
DOCK_STRAIN_DELTA27.549084-
DOCK_STRAIN_DELTA28.045025-
DOCK_STRAIN_DELTA27.637480-
DOCK_STRAIN_DELTA15.595633-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT04-
DOCK_TARGETT04-
DOCK_TARGETT04-
EXACT_MASS150.06539419199999Da
FORMULAC5H6N6-
HBA5-
HBD2-
LOGP-0.5901000000000001-
MOL_WEIGHT150.145g/mol
QED_SCORE0.4191689420023713-
ROTATABLE_BONDS1-
TPSA81.13A^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
T04 T04 selection_import_t04 4
native pose available
 -1.8712427574739618 -29.3576 6 0.32 - Best pose
T04 — T04 4 poses · report selection_import_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
96 -1.8712427574739618 -2.68581 -29.3576 8 6 6 0.32 0.50 0.40 0.40 - no geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.5 Open pose
213 -1.8605086716045791 -2.67053 -29.1804 8 6 6 0.32 0.50 0.40 0.40 - no geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 28.0 Open pose
162 -1.8598548290142805 -2.67939 -29.2832 8 6 6 0.32 0.50 0.40 0.40 - no geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 27.6 Open pose
135 48.326286722205 -2.46798 -26.792 9 6 6 0.32 0.67 0.60 0.60 - no geometry warning; 3 clashes; 2 protein contact clashes; 1 severe cofactor-context clash 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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