Ligand profile

BLA

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

Bound to: VK055_2710 — blc outer membrane lipoprotein

Via homolog PDB 5ez2 UniProt A0A1D5B367 Formula C₃₃H₃₄N₄O₆
Mol. weight 582.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BLA
PDB
5ez2
UniProt (similar protein)
A0A1D5B367
Target protein
VK055_2710

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 582.66 Da
LogP (Crippen) 4.81
H-bond donors 5
H-bond acceptors 5
TPSA 160.95 Ų
Rotatable bonds 11
Aromatic rings 1 / 4
Heavy atoms 43
Fraction sp³ C 0.24
Formula C₃₃H₃₄N₄O₆

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 160.9
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 582.7
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 160.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
InChI 
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKey 
GWZYPXHJIZCRAJ-SRVCBVSDSA-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
PF08212

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_2710.

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)