Ligand profile

CHEMBL1407638

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₂₄H₂₉ClN₆O
Mol. weight 452.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1407638
UniProt (similar protein)
P9WQ81
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.99 Da
LogP (Crippen) 4.31
H-bond donors 0
H-bond acceptors 6
TPSA 67.15 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.50
Formula C₂₄H₂₉ClN₆O

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 67.2
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.0
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 67.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChI 
InChI=1S/C24H29ClN6O/c1-16-21-17(2)31(20-8-6-19(25)7-9-20)28-22(21)23(27-26-16)29-14-10-18(11-15-29)24(32)30-12-4-3-5-13-30/h6-9,18H,3-5,10-15H2,1-2H3
InChIKey 
DDLDDJWKWWBYRI-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
Activity
active
Binding sites
PF00202

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_1732.

PDB 26

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)