FAIRMol

Z57728545

ID 3373

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

SMILES: O=[N+](O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C12H16NO8+ | MW: 302.259

LogP: -1.3351000000000004 | TPSA: 139.69

HBA/HBD: 7/5 | RotB: 4

InChIKey: KZJZDMHEFZCQLP-KQSJRHEJSA-N

Recognized patterns

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

Bio motif

Pyranose sugar H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Polyol ×2

Functional group

Alcohol ×4 Aryl ether Ether ×2 Acetal

Ring system

Benzene Tetrahydropyran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.246030-
DOCK_BASE_INTER_RANK-1.452750-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.492527-
DOCK_FINAL_RANK3.821311-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
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:ILE461-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL971-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620471-
DOCK_MAX_CLASH_OVERLAP0.623648-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.403614-
DOCK_PRE_RANK3.663061-
DOCK_PRIMARY_POSE_ID6726-
DOCK_PRIMARY_POSE_ID14887-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR117;A:THR74;A:TYR49;A:VAL97-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA70;A:ASP68;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LYS26;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDc1ccc(OC2CCCCO2)cc1-
DOCK_SCAFFOLDc1ccc(OC2CCCCO2)cc1-
DOCK_SCORE-31.973700-
DOCK_SCORE-27.674100-
DOCK_SCORE_INTER-26.166500-
DOCK_SCORE_INTER-30.507700-
DOCK_SCORE_INTER_KCAL-6.249764-
DOCK_SCORE_INTER_KCAL-7.286642-
DOCK_SCORE_INTER_NORM-1.246030-
DOCK_SCORE_INTER_NORM-1.452750-
DOCK_SCORE_INTRA-5.807200-
DOCK_SCORE_INTRA2.833580-
DOCK_SCORE_INTRA_KCAL-1.387026-
DOCK_SCORE_INTRA_KCAL0.676789-
DOCK_SCORE_INTRA_NORM-0.276533-
DOCK_SCORE_INTRA_NORM0.134933-
DOCK_SCORE_KCAL-7.636790-
DOCK_SCORE_KCAL-6.609848-
DOCK_SCORE_NORM-1.522560-
DOCK_SCORE_NORM-1.317810-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H16NO8+-
DOCK_SOURCE_FORMULAC12H16NO8+-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP-1.335100-
DOCK_SOURCE_LOGP-1.335100-
DOCK_SOURCE_MW302.259000-
DOCK_SOURCE_MW302.259000-
DOCK_SOURCE_NAMEZ57728545-
DOCK_SOURCE_NAMEZ57728545-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA139.690000-
DOCK_SOURCE_TPSA139.690000-
DOCK_STRAIN_DELTA51.514608-
DOCK_STRAIN_DELTA77.116877-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT22-
EXACT_MASS302.08704289209Da
FORMULAC12H16NO8+-
HBA7-
HBD5-
LOGP-1.3351000000000004-
MOL_WEIGHT302.259g/mol
QED_SCORE0.4307548551151875-
ROTATABLE_BONDS4-
TPSA139.69A^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
T10 T10 selection_import_t10 1
native pose available
 1.4925265336114306 -31.9737 16 0.94 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.8213105660036932 -27.6741 10 0.48 - Best 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
630 1.4925265336114306 -1.24603 -31.9737 11 18 16 0.94 0.31 0.36 0.55 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 51.5 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
649 3.8213105660036932 -1.45275 -27.6741 16 19 10 0.48 0.33 0.27 0.27 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 77.1 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…