Ligand profile

CHEMBL3629574

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2008 — amino acid permease family protein

Via homolog UniProt Q9UPY5 Formula C₃₅H₄₁ClN₆O₄
pchembl 6.10 ~794.3 nM
Mol. weight 645.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3629574
UniProt (similar protein)
Q9UPY5
pchembl
6.100 (~794.3 nM)
Target protein
VK055_2008

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 645.20 Da
LogP (Crippen) 3.95
H-bond donors 1
H-bond acceptors 9
TPSA 92.17 Ų
Rotatable bonds 10
Aromatic rings 4 / 6
Heavy atoms 46
Fraction sp³ C 0.40
Formula C₃₅H₄₁ClN₆O₄

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 92.2
  • −1 ≤ LogP ≤ 5 3.95
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 645.2
  • LogP ≤ 5 3.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChI 
InChI=1S/C35H41ClN6O4/c1-25(2)46-32-12-7-26(22-39-15-13-37-14-16-39)21-31(32)42-33(38-30-6-4-3-5-29(30)35(42)44)23-40-17-19-41(20-18-40)34(43)24-45-28-10-8-27(36)9-11-28/h3-12,21,25,37H,13-20,22-24H2,1-2H3
InChIKey 
XGKULGPEBBYKCA-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
PF13520

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_2008.

PDB 2

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

Ligand PDB entry

ChEMBL 25

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)