Ligand profile

ZINC34716123

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00140 — orotate phosphoribosyltransferase

Via homolog UniProt P11172 Formula C₁₉H₂₆N₄O₁₁
Tanimoto 0.63
Mol. weight 486.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34716123
UniProt (similar protein)
P11172
Tanimoto
0.632
Target protein
HT085_RS00140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.43 Da
LogP (Crippen) -1.75
H-bond donors 1
H-bond acceptors 14
TPSA 185.42 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 34
Fraction sp³ C 0.63
Formula C₁₉H₂₆N₄O₁₁

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 185.4
  • −1 ≤ LogP ≤ 5 -1.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 486.4
  • LogP ≤ 5 -1.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 185.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)OC[C@@H]1O[C@@H](n2nc(N(C)C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChI 
InChI=1S/C19H26N4O11/c1-8(24)30-7-12-13(31-9(2)25)14(32-10(3)26)15(33-11(4)27)18(34-12)23-19(29)20-17(28)16(21-23)22(5)6/h12-15,18H,7H2,1-6H3,(H,20,28,29)/t12-,13+,14-,15-,18+/m0/s1
InChIKey 
FJUIGBPJSWMBOZ-SFUJAXRZSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL515914
Homolog
P11172

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)