FAIRMol

Z1557399790

ID 1034

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Formula: C27H29NO11 | MW: 543.5250000000003

LogP: 0.001300000000000301 | TPSA: 206.06999999999996

HBA/HBD: 12/6 | RotB: 5

InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hydroquinone Pyranose sugar H-bond acceptor O ×6 H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base

Functional group

Carbonyl ×3 Ketone ×3 Primary amine Alcohol ×3 Phenol ×2 Aryl ether Ether ×3 Acetal

Ring system

Benzene ×2 Tetrahydropyran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.672638-
DOCK_BASE_INTER_RANK-0.621114-
DOCK_BASE_INTER_RANK-0.975202-
DOCK_BASE_INTER_RANK-0.794250-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT22.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CONTACT_COUNT24.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID2-
DOCK_FINAL_RANK4.543875-
DOCK_FINAL_RANK4.259354-
DOCK_FINAL_RANK6.678919-
DOCK_FINAL_RANK5.299616-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1021-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE291-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.622132-
DOCK_MAX_CLASH_OVERLAP0.622158-
DOCK_MAX_CLASH_OVERLAP0.622219-
DOCK_MAX_CLASH_OVERLAP0.622157-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.479002-
DOCK_PRE_RANK5.147893-
DOCK_PRE_RANK6.567519-
DOCK_PRE_RANK4.210088-
DOCK_PRIMARY_POSE_ID13348-
DOCK_PRIMARY_POSE_ID7892-
DOCK_PRIMARY_POSE_ID14697-
DOCK_PRIMARY_POSE_ID1179-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ASN126;A:ASN41;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE29;A:ILE46;A:LEU130;A:LEU31;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
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:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1-
DOCK_SCAFFOLDO=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3OC1CCCCO1-
DOCK_SCORE-38.995700-
DOCK_SCORE-28.362100-
DOCK_SCORE-21.645000-
DOCK_SCORE-29.687800-
DOCK_SCORE_INTER-30.975800-
DOCK_SCORE_INTER-38.032900-
DOCK_SCORE_INTER-26.232900-
DOCK_SCORE_INTER-24.223500-
DOCK_SCORE_INTER_KCAL-7.398446-
DOCK_SCORE_INTER_KCAL-9.084006-
DOCK_SCORE_INTER_KCAL-5.785686-
DOCK_SCORE_INTER_KCAL-6.265623-
DOCK_SCORE_INTER_NORM-0.794250-
DOCK_SCORE_INTER_NORM-0.975202-
DOCK_SCORE_INTER_NORM-0.672638-
DOCK_SCORE_INTER_NORM-0.621114-
DOCK_SCORE_INTRA-0.962775-
DOCK_SCORE_INTRA-3.454960-
DOCK_SCORE_INTRA2.517670-
DOCK_SCORE_INTRA2.559560-
DOCK_SCORE_INTRA_KCAL0.611341-
DOCK_SCORE_INTRA_KCAL-0.229955-
DOCK_SCORE_INTRA_KCAL-0.825203-
DOCK_SCORE_INTRA_KCAL0.601335-
DOCK_SCORE_INTRA_NORM-0.088589-
DOCK_SCORE_INTRA_NORM-0.024687-
DOCK_SCORE_INTRA_NORM0.065630-
DOCK_SCORE_INTRA_NORM0.064556-
DOCK_SCORE_KCAL-7.090812-
DOCK_SCORE_KCAL-6.774174-
DOCK_SCORE_KCAL-5.169822-
DOCK_SCORE_KCAL-9.313967-
DOCK_SCORE_NORM-0.727232-
DOCK_SCORE_NORM-0.554999-
DOCK_SCORE_NORM-0.761227-
DOCK_SCORE_NORM-0.999889-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.018931-
DOCK_SCORE_RESTR0.096045-
DOCK_SCORE_RESTR_NORM0.000485-
DOCK_SCORE_RESTR_NORM0.002463-
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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC27H29NO11-
DOCK_SOURCE_FORMULAC27H29NO11-
DOCK_SOURCE_FORMULAC27H29NO11-
DOCK_SOURCE_FORMULAC27H29NO11-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP0.001300-
DOCK_SOURCE_LOGP0.001300-
DOCK_SOURCE_LOGP0.001300-
DOCK_SOURCE_LOGP0.001300-
DOCK_SOURCE_MW543.525000-
DOCK_SOURCE_MW543.525000-
DOCK_SOURCE_MW543.525000-
DOCK_SOURCE_MW543.525000-
DOCK_SOURCE_NAMEZ1557399790-
DOCK_SOURCE_NAMEZ1557399790-
DOCK_SOURCE_NAMEZ1557399790-
DOCK_SOURCE_NAMEZ1557399790-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA206.070000-
DOCK_SOURCE_TPSA206.070000-
DOCK_SOURCE_TPSA206.070000-
DOCK_SOURCE_TPSA206.070000-
DOCK_STRAIN_DELTA34.412341-
DOCK_STRAIN_DELTA74.784117-
DOCK_STRAIN_DELTA41.624477-
DOCK_STRAIN_DELTA60.098004-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT20-
DOCK_TARGETT22-
DOCK_TARGETT02-
EXACT_MASS543.174060748Da
FORMULAC27H29NO11-
HBA12-
HBD6-
LOGP0.001300000000000301-
MOL_WEIGHT543.5250000000003g/mol
QED_SCORE0.23526258168565614-
ROTATABLE_BONDS5-
TPSA206.06999999999996A^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
T02 T02 selection_import_t02 1
native pose available
 4.259353633259846 -29.6878 17 0.81 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.543875081931204 -28.3621 17 0.81 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.2996161546053635 -38.9957 15 0.94 - Best pose
T20 T20 selection_import_t20 1
native pose available
 6.678919219716884 -21.645 8 1.00 - Best 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
501 4.259353633259846 -0.672638 -29.6878 3 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 23 clashes; 2 protein clashes; high strain Δ 34.4 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
459 4.543875081931204 -0.79425 -28.3621 16 24 17 0.81 0.60 0.64 0.64 - no geometry warning; 22 clashes; 19 protein contact clashes; high strain Δ 41.6 Open pose
T12 — T12 1 poses · report selection_import_t12
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
440 5.2996161546053635 -0.975202 -38.9957 16 21 15 0.94 0.42 0.50 0.80 - no geometry warning; 23 clashes; 1 protein clash; high strain Δ 74.8 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
469 6.678919219716884 -0.621114 -21.645 8 15 8 1.00 0.50 1.00 1.00 - no geometry warning; 22 clashes; 4 protein clashes; high strain Δ 60.1 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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