Ligand profile

6ZJ

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

Bound to: KP13_31497 — Orotate phosphoribosyltransferase

Via homolog PDB 5hki UniProt P9WHK9 Formula C₁₂H₁₀FeO₁₄
Mol. weight 434.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6ZJ
PDB
5hki
UniProt (similar protein)
P9WHK9
Target protein
KP13_31497

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.04 Da
LogP (Crippen) -2.96
H-bond donors 2
H-bond acceptors 14
TPSA 198.26 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 27
Fraction sp³ C 0.50
Formula C₁₂H₁₀FeO₁₄

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 198.3
  • −1 ≤ LogP ≤ 5 -2.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 434.0
  • LogP ≤ 5 -2.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 198.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1C(=O)O[Fe]234(OC(=O)CC1(C(=O)O2)O)OC(=O)CC(CC(=O)O3)(C(=O)O4)O
InChI 
InChI=1S/2C6H8O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+6/p-6
InChIKey 
YCCUWICGCBVPEB-UHFFFAOYSA-H

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
PF00156

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31497.

PDB 19

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)