Ligand profile

CHEMBL1200904

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P19643 Formula C₁₃H₁₈ClN
pchembl 8.44 ~3.6 nM
Mol. weight 223.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1200904
UniProt (similar protein)
P19643
pchembl
8.440 (~3.6 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.75 Da
LogP (Crippen) 2.60
H-bond donors 0
H-bond acceptors 1
TPSA 3.24 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.38
Formula C₁₃H₁₈ClN

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 3.2
  • −1 ≤ LogP ≤ 5 2.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.7
  • LogP ≤ 5 2.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 3.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCN(C)[C@H](C)Cc1ccccc1.Cl
InChI 
InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1
InChIKey 
IYETZZCWLLUHIJ-UTONKHPSSA-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
PF01593

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_0782.

PDB 4

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)