Ligand profile

ZINC13518650

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P61887 Formula C₁₀H₁₆N₂O₁₂P₂
Tanimoto 0.71
Mol. weight 418.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13518650
UniProt (similar protein)
P61887
Tanimoto
0.714
Target protein
HT085_RS00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.19 Da
LogP (Crippen) -2.31
H-bond donors 6
H-bond acceptors 10
TPSA 217.84 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.60
Formula C₁₀H₁₆N₂O₁₂P₂

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 217.8
  • −1 ≤ LogP ≤ 5 -2.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 418.2
  • LogP ≤ 5 -2.31
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 217.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChI 
InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
InChIKey 
CYDYNVMCEGXBEM-JXOAFFINSA-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)