FAIRMol

Z44831771

ID 2641

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

SMILES: C/C(=N/Nc1cccc(/C(O)=N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.45200000000017

LogP: 4.073900000000002 | TPSA: 150.26

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-LZCXMDQRSA-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

Hydroquinone ×2 H-bond acceptor N ×3 H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Phenol ×4 Imine ×3

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.789482-
DOCK_BASE_INTER_RANK-1.020540-
DOCK_BASE_INTER_RANK-0.798482-
DOCK_BASE_INTER_RANK-0.983333-
DOCK_BASE_INTER_RANK-1.039020-
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_COUNT18.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK3.244279-
DOCK_FINAL_RANK1.818632-
DOCK_FINAL_RANK4.645443-
DOCK_FINAL_RANK4.651411-
DOCK_FINAL_RANK3.206582-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA181-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1601-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
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_OVERLAP0.623632-
DOCK_MAX_CLASH_OVERLAP0.619358-
DOCK_MAX_CLASH_OVERLAP0.619310-
DOCK_MAX_CLASH_OVERLAP0.626722-
DOCK_MAX_CLASH_OVERLAP0.626675-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.178657-
DOCK_PRE_RANK1.757042-
DOCK_PRE_RANK4.588508-
DOCK_PRE_RANK4.615431-
DOCK_PRE_RANK3.165922-
DOCK_PRIMARY_POSE_ID3814-
DOCK_PRIMARY_POSE_ID4487-
DOCK_PRIMARY_POSE_ID6530-
DOCK_PRIMARY_POSE_ID8565-
DOCK_PRIMARY_POSE_ID14690-
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_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:PRO91;A:THR184;A:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ALA18;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:SER46;A:THR45;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:GLU274;A:GLY199;A:GLY201;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASP129;A:ASP160;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cccc(NN=Cc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-23.302000-
DOCK_SCORE-36.657400-
DOCK_SCORE-27.446300-
DOCK_SCORE-27.354200-
DOCK_SCORE-26.665000-
DOCK_SCORE_INTER-25.263400-
DOCK_SCORE_INTER-32.657300-
DOCK_SCORE_INTER-25.551400-
DOCK_SCORE_INTER-31.466700-
DOCK_SCORE_INTER-33.248700-
DOCK_SCORE_INTER_KCAL-6.034062-
DOCK_SCORE_INTER_KCAL-7.800065-
DOCK_SCORE_INTER_KCAL-6.102850-
DOCK_SCORE_INTER_KCAL-7.515695-
DOCK_SCORE_INTER_KCAL-7.941319-
DOCK_SCORE_INTER_NORM-0.789482-
DOCK_SCORE_INTER_NORM-1.020540-
DOCK_SCORE_INTER_NORM-0.798482-
DOCK_SCORE_INTER_NORM-0.983333-
DOCK_SCORE_INTER_NORM-1.039020-
DOCK_SCORE_INTRA0.362462-
DOCK_SCORE_INTRA-4.000160-
DOCK_SCORE_INTRA-1.894890-
DOCK_SCORE_INTRA4.112470-
DOCK_SCORE_INTRA6.583740-
DOCK_SCORE_INTRA_KCAL0.086573-
DOCK_SCORE_INTRA_KCAL-0.955422-
DOCK_SCORE_INTRA_KCAL-0.452587-
DOCK_SCORE_INTRA_KCAL0.982247-
DOCK_SCORE_INTRA_KCAL1.572500-
DOCK_SCORE_INTRA_NORM0.011327-
DOCK_SCORE_INTRA_NORM-0.125005-
DOCK_SCORE_INTRA_NORM-0.059215-
DOCK_SCORE_INTRA_NORM0.128515-
DOCK_SCORE_INTRA_NORM0.205742-
DOCK_SCORE_KCAL-5.565589-
DOCK_SCORE_KCAL-8.755473-
DOCK_SCORE_KCAL-6.555439-
DOCK_SCORE_KCAL-6.533441-
DOCK_SCORE_KCAL-6.368829-
DOCK_SCORE_NORM-0.728187-
DOCK_SCORE_NORM-1.145540-
DOCK_SCORE_NORM-0.857698-
DOCK_SCORE_NORM-0.854818-
DOCK_SCORE_NORM-0.833281-
DOCK_SCORE_RESTR1.599010-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.049969-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP4.073900-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA150.260000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA41.950454-
DOCK_STRAIN_DELTA40.177467-
DOCK_STRAIN_DELTA38.068512-
DOCK_STRAIN_DELTA27.282687-
DOCK_STRAIN_DELTA29.942088-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT22-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP4.073900000000002-
MOL_WEIGHT434.45200000000017g/mol
QED_SCORE0.1489343915509937-
ROTATABLE_BONDS6-
TPSA150.26A^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
 1.8186322343512786 -36.6574 15 0.79 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.2065818441455014 -26.665 18 0.86 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.244278713106622 -23.302 17 0.81 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.645443317145749 -27.4463 16 0.94 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.651411163428056 -27.3542 15 0.79 - 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
424 1.8186322343512786 -1.02054 -36.6574 8 15 15 0.79 0.50 0.40 0.40 - no geometry warning; 21 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 40.2 Open pose
T22 — T22 1 poses · report selection_import_t22
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
452 3.2065818441455014 -1.03902 -26.665 14 22 18 0.86 0.53 0.64 0.73 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 29.9 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
428 3.244278713106622 -0.789482 -23.302 8 21 17 0.81 0.40 0.25 0.25 - no geometry warning; 18 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 42.0 Open pose
T10 — T10 1 poses · report selection_import_t10
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
434 4.645443317145749 -0.798482 -27.4463 12 20 16 0.94 0.46 0.64 0.73 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 38.1 Open 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
435 4.651411163428056 -0.983333 -27.3542 13 22 15 0.79 0.56 0.57 0.57 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.3 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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