Ligand profile

UEP

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

Bound to: HT085_RS00140 — orotate phosphoribosyltransferase

Via homolog PDB 3ewu UniProt P11172 Formula C₁₁H₁₇N₂O₉P
Mol. weight 352.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UEP
PDB
3ewu
UniProt (similar protein)
P11172
Target protein
HT085_RS00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.24 Da
LogP (Crippen) -2.17
H-bond donors 5
H-bond acceptors 8
TPSA 171.31 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.64
Formula C₁₁H₁₇N₂O₉P

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 171.3
  • −1 ≤ LogP ≤ 5 -2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.2
  • LogP ≤ 5 -2.17
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 171.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI 
InChI=1S/C11H17N2O9P/c1-2-5-3-7(14)12-11(17)13(5)10-9(16)8(15)6(22-10)4-21-23(18,19)20/h3,6,8-10,15-16H,2,4H2,1H3,(H,12,14,17)(H2,18,19,20)/t6-,8-,9-,10-/m1/s1
InChIKey 
SVESMKHPINYNGL-PEBGCTIMSA-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
PF00215

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 18

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)