Ligand profile

37R

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

Bound to: VK055_2590 — lipoate-protein ligase A

Via homolog PDB 4tvy UniProt P32099 Formula C₁₇H₁₈N₂O₄
Mol. weight 314.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
37R
PDB
4tvy
UniProt (similar protein)
P32099
Target protein
VK055_2590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.34 Da
LogP (Crippen) 3.15
H-bond donors 4
H-bond acceptors 5
TPSA 104.81 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.24
Formula C₁₇H₁₈N₂O₄

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 104.8
  • −1 ≤ LogP ≤ 5 3.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 3.15
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(cc1O)Oc3cc(c(cc3N2)CCCCC(=O)N)O
InChI 
InChI=1S/C17H18N2O4/c18-17(22)4-2-1-3-10-7-13-16(9-14(10)21)23-15-8-11(20)5-6-12(15)19-13/h5-9,19-21H,1-4H2,(H2,18,22)
InChIKey 
NQCQIFYOQVPSOG-UHFFFAOYSA-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
PF21948

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_2590.

PDB 5

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)