Ligand profile

ZINC4095542

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00140 — orotate phosphoribosyltransferase

Via homolog UniProt P13298 Formula C₁₀H₁₃N₂O₁₁P
Tanimoto 1.00
Mol. weight 368.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4095542
UniProt (similar protein)
P13298
Tanimoto
1.000
Target protein
HT085_RS00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.19 Da
LogP (Crippen) -3.04
H-bond donors 6
H-bond acceptors 9
TPSA 208.61 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₂O₁₁P

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 208.6
  • −1 ≤ LogP ≤ 5 -3.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 368.2
  • LogP ≤ 5 -3.04
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 208.6
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](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
InChIKey 
KYOBSHFOBAOFBF-XVFCMESISA-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)