Ligand profile

ZINC14618595

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00140 — orotate phosphoribosyltransferase

Via homolog UniProt P13298 Formula C₁₀H₁₂N₂O₈
Tanimoto 0.70
Mol. weight 288.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14618595
UniProt (similar protein)
P13298
Tanimoto
0.700
Target protein
HT085_RS00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.21 Da
LogP (Crippen) -3.15
H-bond donors 5
H-bond acceptors 8
TPSA 162.08 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₂N₂O₈

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 162.1
  • −1 ≤ LogP ≤ 5 -3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.2
  • LogP ≤ 5 -3.15
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 162.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7+,8-/m1/s1
InChIKey 
FKCRAVPPBFWEJD-CCXZUQQUSA-N

Provenance

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

Method
LigQ nearest_k
Query
OMP
Homolog
P13298

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00140.

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 49

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

Compound Similarity (Tanimoto)