Ligand profile

UOQ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0301 — proofreading thioesterase in enterobactin biosynthesis

Via homolog PDB 4k4b UniProt P77781 Formula C₃₂H₅₆N₇O₁₇P₃S
Mol. weight 935.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UOQ
PDB
4k4b
UniProt (similar protein)
P77781
Target protein
VK055_0301

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 935.82 Da
LogP (Crippen) 1.85
H-bond donors 9
H-bond acceptors 19
TPSA 363.63 Ų
Rotatable bonds 29
Aromatic rings 2 / 3
Heavy atoms 60
Fraction sp³ C 0.75
Formula C₃₂H₅₆N₇O₁₇P₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 363.6
  • −1 ≤ LogP ≤ 5 1.85
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 935.8
  • LogP ≤ 5 1.85
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 29
  • TPSA ≤ 140 Ų 363.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@@H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
InChI 
InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-20,22,25-27,31,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t22-,25+,26+,27+,31+/m1/s1
InChIKey 
JYQFMIDTWJSOBJ-BDQXTIGLSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF03061

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0301.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)