FAIRMol

ulfkktlib_2363

ID 2568

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: N/N=C(\c1ccccc1)c1cnc2ccc(NN)nn12

Formula: C13H13N7 | MW: 267.296

LogP: 0.726 | TPSA: 106.61999999999999

HBA/HBD: 6/3 | RotB: 3

InChIKey: ZXMKBZJWFWVDPW-QGOAFFKASA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3

Functional group

Hydrazine Imine

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.211370-
DOCK_BASE_INTER_RANK-1.314970-
DOCK_BASE_INTER_RANK-1.272190-
DOCK_BASE_INTER_RANK-1.156950-
DOCK_BASE_INTER_RANK-1.504340-
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_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.648939-
DOCK_FINAL_RANK1.076438-
DOCK_FINAL_RANK4.033358-
DOCK_FINAL_RANK1.711149-
DOCK_FINAL_RANK3.249096-
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:ALA341-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP711-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE511-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.640511-
DOCK_MAX_CLASH_OVERLAP0.640477-
DOCK_MAX_CLASH_OVERLAP0.683804-
DOCK_MAX_CLASH_OVERLAP0.657692-
DOCK_MAX_CLASH_OVERLAP0.640463-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.214463-
DOCK_PRE_RANK4.003448-
DOCK_PRE_RANK4.603577-
DOCK_PRE_RANK1.041368-
DOCK_PRE_RANK1.665513-
DOCK_PRIMARY_POSE_ID10480-
DOCK_PRIMARY_POSE_ID9016-
DOCK_PRIMARY_POSE_ID4251-
DOCK_PRIMARY_POSE_ID13717-
DOCK_PRIMARY_POSE_ID3589-
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_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t06-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ARG74;A:ASN208;A:ASN245;A:ASP71;A:LYS211;A:MET70;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:PRO338;A:TYR370;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLY161;A:ILE160;A:ILE47;A:ILE51;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDN=C(c1ccccc1)c1cnc2cccnn12-
DOCK_SCAFFOLDN=C(c1ccccc1)c1cnc2cccnn12-
DOCK_SCAFFOLDN=C(c1ccccc1)c1cnc2cccnn12-
DOCK_SCAFFOLDN=C(c1ccccc1)c1cnc2cccnn12-
DOCK_SCAFFOLDN=C(c1ccccc1)c1cnc2cccnn12-
DOCK_SCORE-32.360900-
DOCK_SCORE-24.048500-
DOCK_SCORE-23.845400-
DOCK_SCORE-25.140500-
DOCK_SCORE-22.134600-
DOCK_SCORE_INTER-30.086800-
DOCK_SCORE_INTER-23.139000-
DOCK_SCORE_INTER-24.227400-
DOCK_SCORE_INTER-25.443800-
DOCK_SCORE_INTER-26.299500-
DOCK_SCORE_INTER_KCAL-6.281530-
DOCK_SCORE_INTER_KCAL-5.526658-
DOCK_SCORE_INTER_KCAL-6.077150-
DOCK_SCORE_INTER_KCAL-7.186112-
DOCK_SCORE_INTER_KCAL-5.786618-
DOCK_SCORE_INTER_NORM-1.272190-
DOCK_SCORE_INTER_NORM-1.314970-
DOCK_SCORE_INTER_NORM-1.156950-
DOCK_SCORE_INTER_NORM-1.211370-
DOCK_SCORE_INTER_NORM-1.504340-
DOCK_SCORE_INTRA-2.274090-
DOCK_SCORE_INTRA2.092780-
DOCK_SCORE_INTRA-0.909440-
DOCK_SCORE_INTRA1.598380-
DOCK_SCORE_INTRA1.158940-
DOCK_SCORE_INTRA_KCAL0.381767-
DOCK_SCORE_INTRA_KCAL0.276808-
DOCK_SCORE_INTRA_KCAL-0.543157-
DOCK_SCORE_INTRA_KCAL0.499852-
DOCK_SCORE_INTRA_KCAL-0.217216-
DOCK_SCORE_INTRA_NORM-0.045472-
DOCK_SCORE_INTRA_NORM0.079919-
DOCK_SCORE_INTRA_NORM0.104639-
DOCK_SCORE_INTRA_NORM-0.113705-
DOCK_SCORE_INTRA_NORM0.057947-
DOCK_SCORE_KCAL-5.286761-
DOCK_SCORE_KCAL-5.695378-
DOCK_SCORE_KCAL-7.729272-
DOCK_SCORE_KCAL-6.004708-
DOCK_SCORE_KCAL-5.743888-
DOCK_SCORE_NORM-1.257030-
DOCK_SCORE_NORM-1.106730-
DOCK_SCORE_NORM-1.618040-
DOCK_SCORE_NORM-1.202420-
DOCK_SCORE_NORM-1.192270-
DOCK_SCORE_RESTR0.000000-
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_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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC13H13N7-
DOCK_SOURCE_FORMULAC13H13N7-
DOCK_SOURCE_FORMULAC13H13N7-
DOCK_SOURCE_FORMULAC13H13N7-
DOCK_SOURCE_FORMULAC13H13N7-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP0.726000-
DOCK_SOURCE_LOGP0.726000-
DOCK_SOURCE_LOGP0.726000-
DOCK_SOURCE_LOGP0.726000-
DOCK_SOURCE_LOGP0.726000-
DOCK_SOURCE_MW267.296000-
DOCK_SOURCE_MW267.296000-
DOCK_SOURCE_MW267.296000-
DOCK_SOURCE_MW267.296000-
DOCK_SOURCE_MW267.296000-
DOCK_SOURCE_NAMEulfkktlib_2363-
DOCK_SOURCE_NAMEulfkktlib_2363-
DOCK_SOURCE_NAMEulfkktlib_2363-
DOCK_SOURCE_NAMEulfkktlib_2363-
DOCK_SOURCE_NAMEulfkktlib_2363-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA106.620000-
DOCK_SOURCE_TPSA106.620000-
DOCK_SOURCE_TPSA106.620000-
DOCK_SOURCE_TPSA106.620000-
DOCK_SOURCE_TPSA106.620000-
DOCK_STRAIN_DELTA32.441600-
DOCK_STRAIN_DELTA23.489305-
DOCK_STRAIN_DELTA26.741487-
DOCK_STRAIN_DELTA32.583139-
DOCK_STRAIN_DELTA26.478087-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT16-
DOCK_TARGETT21-
DOCK_TARGETT07-
DOCK_TARGETT14-
EXACT_MASS267.123243416Da
FORMULAC13H13N7-
HBA6-
HBD3-
LOGP0.726-
MOL_WEIGHT267.296g/mol
QED_SCORE0.36818003145796896-
ROTATABLE_BONDS3-
TPSA106.61999999999999A^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
T07 T07 selection_import_t07 1
native pose available
 1.0764379978019807 -32.3609 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.7111490770581776 -25.1405 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.2490957418360065 -23.8454 10 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.0333575732101075 -22.1346 4 0.27 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.648939025516092 -24.0485 3 0.25 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
188 1.0764379978019807 -1.50434 -32.3609 5 15 14 0.74 0.17 0.20 0.60 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 26.7 Open pose
T06 — T06 1 poses · report selection_import_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
203 1.7111490770581776 -1.31497 -25.1405 6 16 14 0.67 0.20 0.25 0.25 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.6 Open pose
T21 — T21 1 poses · report selection_import_t21
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
159 3.2490957418360065 -1.27219 -23.8454 8 15 10 0.71 0.25 0.33 0.38 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 26.5 Open pose
T14 — T14 1 poses · report selection_import_t14
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
208 4.0333575732101075 -1.21137 -22.1346 10 9 4 0.27 0.00 0.20 0.20 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 23.5 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
315 4.648939025516092 -1.15695 -24.0485 8 8 3 0.25 - - - - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 32.4 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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