FAIRMol

Z49719002

ID 1320

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

SMILES: Oc1ccc(/C=N\Nc2ccc(Cl)nn2)c(O)c1O

Formula: C11H9ClN4O3 | MW: 280.67100000000005

LogP: 1.6928 | TPSA: 110.86000000000001

HBA/HBD: 7/4 | RotB: 3

InChIKey: PJTJMBGVLYBKCZ-ACAGNQJTSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Chlorine Imine

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.662050-
DOCK_BASE_INTER_RANK-1.412310-
DOCK_BASE_INTER_RANK-1.985610-
DOCK_BASE_INTER_RANK-1.277180-
DOCK_BASE_INTER_RANK-1.154700-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK2.660747-
DOCK_FINAL_RANK2.886325-
DOCK_FINAL_RANK1.840708-
DOCK_FINAL_RANK3.947428-
DOCK_FINAL_RANK3.810170-
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:ALA3631-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
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_OVERLAP0.654420-
DOCK_MAX_CLASH_OVERLAP0.611418-
DOCK_MAX_CLASH_OVERLAP0.654428-
DOCK_MAX_CLASH_OVERLAP0.611341-
DOCK_MAX_CLASH_OVERLAP0.685613-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.630470-
DOCK_PRE_RANK2.820690-
DOCK_PRE_RANK1.795512-
DOCK_PRE_RANK3.883754-
DOCK_PRE_RANK3.760052-
DOCK_PRIMARY_POSE_ID1916-
DOCK_PRIMARY_POSE_ID7340-
DOCK_PRIMARY_POSE_ID8682-
DOCK_PRIMARY_POSE_ID11413-
DOCK_PRIMARY_POSE_ID13440-
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_t03-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:PHE56;A:PHE91;A:PRO93-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG361;A:CYS375;A:GLY376;A:HIS359;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:THR397-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=c1cccn[nH]1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=c1cccn[nH]1)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1cccnn1)c1ccccc1-
DOCK_SCORE-25.896100-
DOCK_SCORE-24.492200-
DOCK_SCORE-32.519100-
DOCK_SCORE-22.845900-
DOCK_SCORE-19.471200-
DOCK_SCORE_INTER-31.579000-
DOCK_SCORE_INTER-26.833800-
DOCK_SCORE_INTER-37.726600-
DOCK_SCORE_INTER-24.266500-
DOCK_SCORE_INTER-21.939300-
DOCK_SCORE_INTER_KCAL-7.542518-
DOCK_SCORE_INTER_KCAL-6.409146-
DOCK_SCORE_INTER_KCAL-9.010848-
DOCK_SCORE_INTER_KCAL-5.795956-
DOCK_SCORE_INTER_KCAL-5.240114-
DOCK_SCORE_INTER_NORM-1.662050-
DOCK_SCORE_INTER_NORM-1.412310-
DOCK_SCORE_INTER_NORM-1.985610-
DOCK_SCORE_INTER_NORM-1.277180-
DOCK_SCORE_INTER_NORM-1.154700-
DOCK_SCORE_INTRA5.682920-
DOCK_SCORE_INTRA2.341640-
DOCK_SCORE_INTRA5.207420-
DOCK_SCORE_INTRA1.420550-
DOCK_SCORE_INTRA2.468140-
DOCK_SCORE_INTRA_KCAL1.357343-
DOCK_SCORE_INTRA_KCAL0.559291-
DOCK_SCORE_INTRA_KCAL1.243771-
DOCK_SCORE_INTRA_KCAL0.339293-
DOCK_SCORE_INTRA_KCAL0.589505-
DOCK_SCORE_INTRA_NORM0.299101-
DOCK_SCORE_INTRA_NORM0.123244-
DOCK_SCORE_INTRA_NORM0.274075-
DOCK_SCORE_INTRA_NORM0.074766-
DOCK_SCORE_INTRA_NORM0.129902-
DOCK_SCORE_KCAL-6.185180-
DOCK_SCORE_KCAL-5.849864-
DOCK_SCORE_KCAL-7.767057-
DOCK_SCORE_KCAL-5.456652-
DOCK_SCORE_KCAL-4.650618-
DOCK_SCORE_NORM-1.362950-
DOCK_SCORE_NORM-1.289060-
DOCK_SCORE_NORM-1.711530-
DOCK_SCORE_NORM-1.202420-
DOCK_SCORE_NORM-1.024800-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_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_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_FORMULAC11H9ClN4O3-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.114700-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_LOGP1.114700-
DOCK_SOURCE_LOGP1.692800-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_MW280.671000-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_NAMEZ49719002-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA114.090000-
DOCK_SOURCE_TPSA110.860000-
DOCK_SOURCE_TPSA114.090000-
DOCK_SOURCE_TPSA110.860000-
DOCK_STRAIN_DELTA23.732184-
DOCK_STRAIN_DELTA41.956059-
DOCK_STRAIN_DELTA32.356020-
DOCK_STRAIN_DELTA41.099372-
DOCK_STRAIN_DELTA34.831379-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT20-
EXACT_MASS280.036317828Da
FORMULAC11H9ClN4O3-
HBA7-
HBD4-
LOGP1.6928-
MOL_WEIGHT280.67100000000005g/mol
QED_SCORE0.38674383386836686-
ROTATABLE_BONDS3-
TPSA110.86000000000001A^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
T13 T13 selection_import_t13 1
native pose available
 1.8407083238870203 -32.5191 12 0.63 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.6607470153974355 -25.8961 5 0.25 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.886325150974475 -24.4922 12 0.67 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.810169703077368 -19.4712 5 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9474277807939098 -22.8459 6 0.50 - Best pose
T13 — T13 1 poses · report selection_import_t13
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
552 1.8407083238870203 -1.98561 -32.5191 12 16 12 0.63 0.44 0.43 0.57 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.4 Open pose
T03 — T03 1 poses · report selection_import_t03
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
561 2.6607470153974355 -1.66205 -25.8961 12 9 5 0.25 0.29 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.7 Open pose
T11 — T11 1 poses · report selection_import_t11
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
566 2.886325150974475 -1.41231 -24.4922 7 13 12 0.67 0.60 0.60 0.75 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 42.0 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
561 3.810169703077368 -1.1547 -19.4712 12 6 5 0.62 0.00 0.00 0.00 - no geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.8 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
570 3.9474277807939098 -1.27718 -22.8459 9 13 6 0.50 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 41.1 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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