Ligand profile

CHEMBL205144

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1452 — short chain dehydrogenase family protein

Via homolog UniProt P37058 Formula C₁₇H₁₆BrNO
pchembl 8.15 ~7.1 nM
Mol. weight 330.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL205144
UniProt (similar protein)
P37058
pchembl
8.150 (~7.1 nM)
Target protein
VK055_1452

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.23 Da
LogP (Crippen) 4.10
H-bond donors 0
H-bond acceptors 1
TPSA 20.31 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.24
Formula C₁₇H₁₆BrNO

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 20.3
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.2
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1Cc2ccc(Br)cc2CCc2ccccc21
InChI 
InChI=1S/C17H16BrNO/c1-12(20)19-11-15-8-9-16(18)10-14(15)7-6-13-4-2-3-5-17(13)19/h2-5,8-10H,6-7,11H2,1H3
InChIKey 
OHJLZWHWBWQAFQ-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
ChEMBL
Binding sites
PF00106

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_1452.

PDB 1

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

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)