FAIRMol

Z275145784

ID 2111

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

SMILES: Nc1nonc1/C(O)=N/N=C1/c2ccccc2-c2nc3nonc3nc21

Formula: C14H7N9O3 | MW: 349.2700000000001

LogP: 0.7155999999999998 | TPSA: 174.58999999999997

HBA/HBD: 11/2 | RotB: 2

InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-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 ×8 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic Ionizable base Metal chelator

Functional group

Primary amine Imine ×2

Ring system

Benzene Pyrazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.073770-
DOCK_BASE_INTER_RANK-1.061110-
DOCK_BASE_INTER_RANK-1.231430-
DOCK_BASE_INTER_RANK-0.737278-
DOCK_BASE_INTER_RANK-1.012670-
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_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.927994-
DOCK_FINAL_RANK3.378184-
DOCK_FINAL_RANK0.231581-
DOCK_FINAL_RANK2.135489-
DOCK_FINAL_RANK4.787378-
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:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG4721-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR4731-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3921-
DOCK_IFP::A:TYR941-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
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:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.735461-
DOCK_MAX_CLASH_OVERLAP0.735492-
DOCK_MAX_CLASH_OVERLAP0.735263-
DOCK_MAX_CLASH_OVERLAP0.735473-
DOCK_MAX_CLASH_OVERLAP0.735455-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.888146-
DOCK_PRE_RANK3.338968-
DOCK_PRE_RANK0.212212-
DOCK_PRE_RANK2.097885-
DOCK_PRE_RANK4.731358-
DOCK_PRIMARY_POSE_ID3243-
DOCK_PRIMARY_POSE_ID5961-
DOCK_PRIMARY_POSE_ID12745-
DOCK_PRIMARY_POSE_ID13436-
DOCK_PRIMARY_POSE_ID14121-
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_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER86;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG472;A:GLU467;A:MET393;A:MET471;A:PHE396;A:SER394;A:SER395;A:SER470;A:THR473;A:TYR392-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:SER99;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NN=C1c2ccccc2-c2nc3nonc3nc21)c1cnon1-
DOCK_SCAFFOLDC(=NN=C1c2ccccc2-c2nc3nonc3nc21)c1cnon1-
DOCK_SCAFFOLDO=C(NN=C1c2ccccc2-c2nc3nonc3nc21)c1cnon1-
DOCK_SCAFFOLDC(=NN=C1c2ccccc2-c2nc3nonc3nc21)c1cnon1-
DOCK_SCAFFOLDC(=NN=C1c2ccccc2-c2nc3nonc3nc21)c1cnon1-
DOCK_SCORE-35.497100-
DOCK_SCORE-27.543200-
DOCK_SCORE-32.694800-
DOCK_SCORE-25.544600-
DOCK_SCORE-30.683300-
DOCK_SCORE_INTER-27.918000-
DOCK_SCORE_INTER-27.589000-
DOCK_SCORE_INTER-32.017100-
DOCK_SCORE_INTER-19.169200-
DOCK_SCORE_INTER-26.329400-
DOCK_SCORE_INTER_KCAL-6.668103-
DOCK_SCORE_INTER_KCAL-6.589522-
DOCK_SCORE_INTER_KCAL-7.647156-
DOCK_SCORE_INTER_KCAL-4.578487-
DOCK_SCORE_INTER_KCAL-6.288672-
DOCK_SCORE_INTER_NORM-1.073770-
DOCK_SCORE_INTER_NORM-1.061110-
DOCK_SCORE_INTER_NORM-1.231430-
DOCK_SCORE_INTER_NORM-0.737278-
DOCK_SCORE_INTER_NORM-1.012670-
DOCK_SCORE_INTRA-7.579070-
DOCK_SCORE_INTRA0.045791-
DOCK_SCORE_INTRA-0.677689-
DOCK_SCORE_INTRA-7.951140-
DOCK_SCORE_INTRA-4.353860-
DOCK_SCORE_INTRA_KCAL-1.810231-
DOCK_SCORE_INTRA_KCAL0.010937-
DOCK_SCORE_INTRA_KCAL-0.161863-
DOCK_SCORE_INTRA_KCAL-1.899098-
DOCK_SCORE_INTRA_KCAL-1.039902-
DOCK_SCORE_INTRA_NORM-0.291503-
DOCK_SCORE_INTRA_NORM0.001761-
DOCK_SCORE_INTRA_NORM-0.026065-
DOCK_SCORE_INTRA_NORM-0.305813-
DOCK_SCORE_INTRA_NORM-0.167456-
DOCK_SCORE_KCAL-8.478340-
DOCK_SCORE_KCAL-6.578583-
DOCK_SCORE_KCAL-7.809022-
DOCK_SCORE_KCAL-6.101226-
DOCK_SCORE_KCAL-7.328583-
DOCK_SCORE_NORM-1.365270-
DOCK_SCORE_NORM-1.059350-
DOCK_SCORE_NORM-1.257490-
DOCK_SCORE_NORM-0.982483-
DOCK_SCORE_NORM-1.180130-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.575800-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.060608-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC14H7N9O3-
DOCK_SOURCE_FORMULAC14H7N9O3-
DOCK_SOURCE_FORMULAC14H7N9O3-
DOCK_SOURCE_FORMULAC14H7N9O3-
DOCK_SOURCE_FORMULAC14H7N9O3-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.715600-
DOCK_SOURCE_LOGP0.715600-
DOCK_SOURCE_LOGP0.140800-
DOCK_SOURCE_LOGP0.715600-
DOCK_SOURCE_LOGP0.715600-
DOCK_SOURCE_MW349.270000-
DOCK_SOURCE_MW349.270000-
DOCK_SOURCE_MW349.270000-
DOCK_SOURCE_MW349.270000-
DOCK_SOURCE_MW349.270000-
DOCK_SOURCE_NAMEZ275145784-
DOCK_SOURCE_NAMEZ275145784-
DOCK_SOURCE_NAMEZ275145784-
DOCK_SOURCE_NAMEZ275145784-
DOCK_SOURCE_NAMEZ275145784-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA174.590000-
DOCK_SOURCE_TPSA174.590000-
DOCK_SOURCE_TPSA171.100000-
DOCK_SOURCE_TPSA174.590000-
DOCK_SOURCE_TPSA174.590000-
DOCK_STRAIN_DELTA29.494467-
DOCK_STRAIN_DELTA29.141618-
DOCK_STRAIN_DELTA15.373554-
DOCK_STRAIN_DELTA28.227939-
DOCK_STRAIN_DELTA37.645310-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT19-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS349.0671850840001Da
FORMULAC14H7N9O3-
HBA11-
HBD2-
LOGP0.7155999999999998-
MOL_WEIGHT349.2700000000001g/mol
QED_SCORE0.26213274437124195-
ROTATABLE_BONDS2-
TPSA174.58999999999997A^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
T19 T19 selection_import_t19 1
native pose available
 0.23158115016668995 -32.6948 8 0.30 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.9279944703250649 -35.4971 10 0.59 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.135489178188233 -25.5446 4 0.50 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.378183793606937 -27.5432 14 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.787378041497767 -30.6833 13 0.93 - Best 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
544 0.23158115016668995 -1.23143 -32.6948 10 20 8 0.30 0.25 0.40 0.25 - no geometry warning; 6 clashes; 4 protein contact clashes 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
533 1.9279944703250649 -1.07377 -35.4971 7 12 10 0.59 0.14 0.17 0.20 - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 29.5 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
557 2.135489178188233 -0.737278 -25.5446 11 10 4 0.50 0.00 0.00 0.00 - no geometry warning; 7 clashes; 12 protein contact clashes; moderate strain Δ 28.2 Open pose
T09 — T09 1 poses · report selection_import_t09
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
543 3.378183793606937 -1.06111 -27.5432 10 17 14 0.67 0.43 0.50 0.50 - no geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 29.1 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
563 4.787378041497767 -1.01267 -30.6833 16 17 13 0.93 0.67 0.78 0.75 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 37.6 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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