Ligand profile

ZINC4918678

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P61887 Formula C₁₁H₁₅N₃O₆
Tanimoto 0.64
Mol. weight 285.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4918678
UniProt (similar protein)
P61887
Tanimoto
0.643
Target protein
HT085_RS00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.26 Da
LogP (Crippen) -1.41
H-bond donors 3
H-bond acceptors 7
TPSA 136.64 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₃O₆

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 136.6
  • −1 ≤ LogP ≤ 5 -1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.3
  • LogP ≤ 5 -1.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 136.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2C[C@H](O)[C@H](COC(N)=O)O2)c(=O)[nH]c1=O
InChI 
InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,15H,2,4H2,1H3,(H2,12,17)(H,13,16,18)/t6-,7-,8-/m0/s1
InChIKey 
JRFMQYYYSBWMED-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)