Ligand profile

CDC

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 1jyl UniProt Q8DPI6 Formula C₁₄H₂₆N₄O₁₁P₂
Mol. weight 488.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CDC
PDB
1jyl
UniProt (similar protein)
Q8DPI6
Target protein
HT085_RS00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.33 Da
LogP (Crippen) -2.23
H-bond donors 4
H-bond acceptors 13
TPSA 215.72 Ų
Rotatable bonds 10
Aromatic rings 1 / 2
Heavy atoms 31
Fraction sp³ C 0.71
Formula C₁₄H₂₆N₄O₁₁P₂

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 215.7
  • −1 ≤ LogP ≤ 5 -2.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 488.3
  • LogP ≤ 5 -2.23
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 215.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI 
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
InChIKey 
RZZPDXZPRHQOCG-OJAKKHQRSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00483

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 4

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)