Ligand profile

ZINC113218151

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P61887 Formula C₉H₁₄FN₂O₁₄P₃
Tanimoto 0.80
Mol. weight 486.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC113218151
UniProt (similar protein)
P61887
Tanimoto
0.800
Target protein
HT085_RS00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.13 Da
LogP (Crippen) -1.33
H-bond donors 6
H-bond acceptors 11
TPSA 244.14 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 29
Fraction sp³ C 0.56
Formula C₉H₁₄FN₂O₁₄P₃

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 244.1
  • −1 ≤ LogP ≤ 5 -1.33
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 486.1
  • LogP ≤ 5 -1.33
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 244.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)cc1F
InChI 
InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKey 
YQOCUTDPKPPQGA-RRKCRQDMSA-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)