Ligand profile

ZINC138954515

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00305 — N-acetylmuramate alpha-1-phosphate uridylyltransferase MurU

Via homolog UniProt P61887 Formula C₁₀H₁₅N₂O₁₅P₃
Tanimoto 0.77
Mol. weight 496.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC138954515
UniProt (similar protein)
P61887
Tanimoto
0.772
Target protein
HT085_RS00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.15 Da
LogP (Crippen) -1.66
H-bond donors 6
H-bond acceptors 12
TPSA 261.21 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₂O₁₅P₃

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 261.2
  • −1 ≤ LogP ≤ 5 -1.66
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 496.2
  • LogP ≤ 5 -1.66
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 261.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChI 
InChI=1S/C10H15N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,14H,1,4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7-,8-/m0/s1
InChIKey 
YCOXPTBWJXOXAV-FXQIFTODSA-N

Provenance

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

Method
LigQ nearest_k
Query
TTP
Homolog
P61887

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_RS00305.

PDB 5

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)