FAIRMol

ulfkktlib_3174

ID 1841

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

SMILES: NNc1nnc(Cl)c2c1nnn2-c1ccccc1

Formula: C10H8ClN7 | MW: 261.67600000000004

LogP: 1.1495 | TPSA: 94.53999999999999

HBA/HBD: 6/2 | RotB: 2

InChIKey: VIOGKKNVFYYSGO-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond donor ×2 Gatekeeper aromatic Ionizable base ×2

Functional group

Chlorine Hydrazine

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.215930-
DOCK_BASE_INTER_RANK-1.371550-
DOCK_BASE_INTER_RANK-1.916520-
DOCK_BASE_INTER_RANK-1.623750-
DOCK_BASE_INTER_RANK-1.929380-
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_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID5-
DOCK_FINAL_RANK-0.692778-
DOCK_FINAL_RANK2.274450-
DOCK_FINAL_RANK3.681845-
DOCK_FINAL_RANK2.967710-
DOCK_FINAL_RANK1.699062-
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:ALA3341-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.635219-
DOCK_MAX_CLASH_OVERLAP0.635268-
DOCK_MAX_CLASH_OVERLAP0.736381-
DOCK_MAX_CLASH_OVERLAP0.661024-
DOCK_MAX_CLASH_OVERLAP0.635229-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.933459-
DOCK_PRE_RANK3.647665-
DOCK_PRE_RANK2.246001-
DOCK_PRE_RANK-0.724714-
DOCK_PRE_RANK1.660307-
DOCK_PRIMARY_POSE_ID2239-
DOCK_PRIMARY_POSE_ID9031-
DOCK_PRIMARY_POSE_ID2916-
DOCK_PRIMARY_POSE_ID13727-
DOCK_PRIMARY_POSE_ID4272-
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_t14-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(-n2nnc3cnncc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnc3cnncc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnc3cnncc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnc3cnncc32)cc1-
DOCK_SCAFFOLDc1ccc(-n2nnc3cnncc32)cc1-
DOCK_SCORE-24.809600-
DOCK_SCORE-22.176700-
DOCK_SCORE-34.646900-
DOCK_SCORE-29.041300-
DOCK_SCORE-35.271600-
DOCK_SCORE_INTER-21.886800-
DOCK_SCORE_INTER-34.497300-
DOCK_SCORE_INTER-34.728900-
DOCK_SCORE_INTER-29.227500-
DOCK_SCORE_INTER-24.687900-
DOCK_SCORE_INTER_KCAL-6.980871-
DOCK_SCORE_INTER_KCAL-8.294859-
DOCK_SCORE_INTER_KCAL-8.239542-
DOCK_SCORE_INTER_KCAL-5.227575-
DOCK_SCORE_INTER_KCAL-5.896606-
DOCK_SCORE_INTER_NORM-1.916520-
DOCK_SCORE_INTER_NORM-1.371550-
DOCK_SCORE_INTER_NORM-1.215930-
DOCK_SCORE_INTER_NORM-1.929380-
DOCK_SCORE_INTER_NORM-1.623750-
DOCK_SCORE_INTRA0.186246-
DOCK_SCORE_INTRA-0.542693-
DOCK_SCORE_INTRA-0.121706-
DOCK_SCORE_INTRA-0.149542-
DOCK_SCORE_INTRA-0.289911-
DOCK_SCORE_INTRA_KCAL0.044484-
DOCK_SCORE_INTRA_KCAL-0.069244-
DOCK_SCORE_INTRA_KCAL-0.129620-
DOCK_SCORE_INTRA_KCAL-0.035718-
DOCK_SCORE_INTRA_KCAL-0.029069-
DOCK_SCORE_INTRA_NORM-0.030150-
DOCK_SCORE_INTRA_NORM-0.008308-
DOCK_SCORE_INTRA_NORM0.010347-
DOCK_SCORE_INTRA_NORM-0.016106-
DOCK_SCORE_INTRA_NORM-0.006761-
DOCK_SCORE_KCAL-8.275273-
DOCK_SCORE_KCAL-8.424481-
DOCK_SCORE_KCAL-6.936398-
DOCK_SCORE_KCAL-5.296816-
DOCK_SCORE_KCAL-5.925674-
DOCK_SCORE_NORM-1.924830-
DOCK_SCORE_NORM-1.378310-
DOCK_SCORE_NORM-1.959530-
DOCK_SCORE_NORM-1.232040-
DOCK_SCORE_NORM-1.613400-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H8ClN7-
DOCK_SOURCE_FORMULAC10H8ClN7-
DOCK_SOURCE_FORMULAC10H8ClN7-
DOCK_SOURCE_FORMULAC10H8ClN7-
DOCK_SOURCE_FORMULAC10H8ClN7-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_HEAVY_ATOMS18.000000-
DOCK_SOURCE_LOGP1.149500-
DOCK_SOURCE_LOGP1.149500-
DOCK_SOURCE_LOGP1.149500-
DOCK_SOURCE_LOGP1.149500-
DOCK_SOURCE_LOGP1.149500-
DOCK_SOURCE_MW261.676000-
DOCK_SOURCE_MW261.676000-
DOCK_SOURCE_MW261.676000-
DOCK_SOURCE_MW261.676000-
DOCK_SOURCE_MW261.676000-
DOCK_SOURCE_NAMEulfkktlib_3174-
DOCK_SOURCE_NAMEulfkktlib_3174-
DOCK_SOURCE_NAMEulfkktlib_3174-
DOCK_SOURCE_NAMEulfkktlib_3174-
DOCK_SOURCE_NAMEulfkktlib_3174-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA94.540000-
DOCK_SOURCE_TPSA94.540000-
DOCK_SOURCE_TPSA94.540000-
DOCK_SOURCE_TPSA94.540000-
DOCK_SOURCE_TPSA94.540000-
DOCK_STRAIN_DELTA26.247269-
DOCK_STRAIN_DELTA26.203671-
DOCK_STRAIN_DELTA22.501869-
DOCK_STRAIN_DELTA24.806936-
DOCK_STRAIN_DELTA28.882832-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT21-
DOCK_TARGETT14-
DOCK_TARGETT05-
DOCK_TARGETT07-
EXACT_MASS261.052970936Da
FORMULAC10H8ClN7-
HBA6-
HBD2-
LOGP1.1495-
MOL_WEIGHT261.67600000000004g/mol
QED_SCORE0.53076839467145-
ROTATABLE_BONDS2-
TPSA94.53999999999999A^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
 -0.6927778079183833 -35.2716 11 0.58 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.6990620298917396 -29.0413 9 0.47 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.2744497918634607 -34.6469 12 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.9677104985955465 -22.1767 7 0.47 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6818453760047807 -24.8096 14 1.00 - 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
209 -0.6927778079183833 -1.92938 -35.2716 12 11 11 0.58 0.50 0.40 0.60 - no geometry warning; 8 clashes; 2 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 24.8 Open pose
T04 — T04 1 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
206 1.6990620298917396 -1.62375 -29.0413 9 9 9 0.47 0.67 0.60 0.60 - no geometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 28.9 Open 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
206 2.2744497918634607 -1.91652 -34.6469 13 12 12 0.71 0.71 0.67 0.80 - no geometry warning; 8 clashes; 2 protein clashes; 5 cofactor-context clashes; moderate strain Δ 22.5 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
223 2.9677104985955465 -1.21593 -22.1767 5 13 7 0.47 0.00 0.00 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.2 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
169 3.6818453760047807 -1.37155 -24.8096 11 16 14 1.00 0.42 0.56 0.62 - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 26.2 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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