Ligand profile

CHEMBL2392932

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2384 — methionine aminopeptidase, type I

Via homolog UniProt P53582 Formula C₂₆H₂₄Cl₂N₄
pchembl 7.20 ~63.1 nM
Mol. weight 463.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2392932
UniProt (similar protein)
P53582
pchembl
7.200 (~63.1 nM)
Target protein
VK055_2384

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.41 Da
LogP (Crippen) 6.98
H-bond donors 1
H-bond acceptors 4
TPSA 50.70 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.19
Formula C₂₆H₂₄Cl₂N₄

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 50.7
  • −1 ≤ LogP ≤ 5 6.98
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 463.4
  • LogP ≤ 5 6.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 50.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCc2ccccc2)c2ccccc2)c1Cl
InChI 
InChI=1S/C26H24Cl2N4/c1-18-24(28)26(32-25(31-18)23-15-14-22(27)17-29-23)30-16-21(20-10-6-3-7-11-20)13-12-19-8-4-2-5-9-19/h2-11,14-15,17,21H,12-13,16H2,1H3,(H,30,31,32)
InChIKey 
BIYGKGWPQHRVJY-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00557

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_2384.

PDB 46

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)