FAIRMol

Z56775559

ID 997

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: C/C(=N/NC(=O)c1ccc(O[C@@H]2OCCO[C@@H]2Oc2ccc(/C(O)=N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1

Formula: C32H30N6O6 | MW: 594.6280000000003

LogP: 4.516200000000004 | TPSA: 149.11

HBA/HBD: 10/2 | RotB: 10

InChIKey: HRDOEMHGWCTKMW-ZIBDGKGDSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×5 H-bond acceptor O ×5 H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Aryl ether ×2 Imine ×3 Ether ×4 Acetal ×2

Ring system

Benzene ×2 Pyridine ×2 Dioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.576952-
DOCK_BASE_INTER_RANK-0.775909-
DOCK_BASE_INTER_RANK-0.545542-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT25.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.297788-
DOCK_FINAL_RANK2.129176-
DOCK_FINAL_RANK5.581104-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE591-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP451-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL441-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.658196-
DOCK_MAX_CLASH_OVERLAP0.658106-
DOCK_MAX_CLASH_OVERLAP0.658162-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.208117-
DOCK_PRE_RANK2.076860-
DOCK_PRE_RANK5.490145-
DOCK_PRIMARY_POSE_ID1263-
DOCK_PRIMARY_POSE_ID5315-
DOCK_PRIMARY_POSE_ID14168-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PHE59;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:ASP45;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1ccc(OC2OCCOC2Oc2ccc(C=NN=Cc3ccncc3)cc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1ccc(OC2OCCOC2Oc2ccc(C(=O)NN=Cc3ccncc3)cc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccncc1)c1ccc(OC2OCCOC2Oc2ccc(C=NN=Cc3ccncc3)cc2)cc1-
DOCK_SCORE-23.868900-
DOCK_SCORE-31.320100-
DOCK_SCORE-25.337900-
DOCK_SCORE_INTER-25.385900-
DOCK_SCORE_INTER-34.140000-
DOCK_SCORE_INTER-24.003900-
DOCK_SCORE_INTER_KCAL-6.063321-
DOCK_SCORE_INTER_KCAL-8.154202-
DOCK_SCORE_INTER_KCAL-5.733235-
DOCK_SCORE_INTER_NORM-0.576952-
DOCK_SCORE_INTER_NORM-0.775909-
DOCK_SCORE_INTER_NORM-0.545542-
DOCK_SCORE_INTRA1.517040-
DOCK_SCORE_INTRA2.819910-
DOCK_SCORE_INTRA-1.334080-
DOCK_SCORE_INTRA_KCAL0.362339-
DOCK_SCORE_INTRA_KCAL0.673524-
DOCK_SCORE_INTRA_KCAL-0.318640-
DOCK_SCORE_INTRA_NORM0.034478-
DOCK_SCORE_INTRA_NORM0.064089-
DOCK_SCORE_INTRA_NORM-0.030320-
DOCK_SCORE_KCAL-5.700991-
DOCK_SCORE_KCAL-7.480681-
DOCK_SCORE_KCAL-6.051856-
DOCK_SCORE_NORM-0.542474-
DOCK_SCORE_NORM-0.711820-
DOCK_SCORE_NORM-0.575862-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC32H30N6O6-
DOCK_SOURCE_FORMULAC32H30N6O6-
DOCK_SOURCE_FORMULAC32H30N6O6-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_LOGP4.516200-
DOCK_SOURCE_LOGP3.941400-
DOCK_SOURCE_LOGP4.516200-
DOCK_SOURCE_MW594.628000-
DOCK_SOURCE_MW594.628000-
DOCK_SOURCE_MW594.628000-
DOCK_SOURCE_NAMEZ56775559-
DOCK_SOURCE_NAMEZ56775559-
DOCK_SOURCE_NAMEZ56775559-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA149.110000-
DOCK_SOURCE_TPSA145.620000-
DOCK_SOURCE_TPSA149.110000-
DOCK_STRAIN_DELTA51.811936-
DOCK_STRAIN_DELTA35.897240-
DOCK_STRAIN_DELTA52.315335-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT21-
EXACT_MASS594.22268268Da
FORMULAC32H30N6O6-
HBA10-
HBD2-
LOGP4.516200000000004-
MOL_WEIGHT594.6280000000003g/mol
QED_SCORE0.1547047355261816-
ROTATABLE_BONDS10-
TPSA149.11A^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
T08 T08 selection_import_t08 1
native pose available
 2.1291762338091305 -31.3201 15 0.79 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.2977884661571095 -23.8689 16 0.76 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.581103562819958 -25.3379 12 0.86 - Best pose
T08 — T08 1 poses · report selection_import_t08
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
574 2.1291762338091305 -0.775909 -31.3201 6 17 15 0.79 0.17 0.20 0.60 - no geometry warning; 23 clashes; 3 protein contact clashes; 3 cofactor-context clashes; high strain Δ 35.9 Open pose
T02 — T02 1 poses · report selection_import_t02
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
585 3.2977884661571095 -0.576952 -23.8689 3 21 16 0.76 0.00 0.00 0.00 - no geometry warning; 25 clashes; 7 protein contact clashes; high strain Δ 51.8 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
610 5.581103562819958 -0.545542 -25.3379 11 19 12 0.86 0.33 0.33 0.38 - no geometry warning; 23 clashes; 2 protein clashes; high strain Δ 52.3 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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