Ligand profile

4UV

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

Bound to: VK055_0128 — fadD

Via homolog PDB 5bsu UniProt O24146 Formula C₁₉H₁₈N₅O₁₀P
Mol. weight 507.35 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
4UV
PDB
5bsu
UniProt (similar protein)
O24146
Target protein
VK055_0128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 507.35 Da
LogP (Crippen) -1.12
H-bond donors 4
H-bond acceptors 14
TPSA 226.28 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 35
Fraction sp³ C 0.26
Formula C₁₉H₁₈N₅O₁₀P

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 226.3
  • −1 ≤ LogP ≤ 5 -1.12
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 507.4
  • LogP ≤ 5 -1.12
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 226.3
PAINS Alert

Matches PAINS filter: imine_one_A(321). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)/C=C/C4=CC(=O)C(=O)C=C4)O)O)N
InChI 
InChI=1S/C19H18N5O10P/c20-17-14-18(22-7-21-17)24(8-23-14)19-16(29)15(28)12(33-19)6-32-35(30,31)34-13(27)4-2-9-1-3-10(25)11(26)5-9/h1-5,7-8,12,15-16,19,28-29H,6H2,(H,30,31)(H2,20,21,22)/b4-2+/t12-,15-,16-,19-/m1/s1
InChIKey 
SRUDBSRTEMWJHC-LNTBVICDSA-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
PF00501

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0128.

PDB 9

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)