Ligand profile

CHEMBL1416316

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4128 — fructose-bisphosphate aldolase, class II

Via homolog UniProt P9WQA3 Formula C₂₉H₂₃ClF₃N₃O₂
pchembl 6.07 ~851.1 nM
Mol. weight 537.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1416316
UniProt (similar protein)
P9WQA3
pchembl
6.070 (~851.1 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 537.97 Da
LogP (Crippen) 7.88
H-bond donors 2
H-bond acceptors 4
TPSA 66.63 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 38
Fraction sp³ C 0.10
Formula C₂₉H₂₃ClF₃N₃O₂

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 66.6
  • −1 ≤ LogP ≤ 5 7.88
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 538.0
  • LogP ≤ 5 7.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)c(NCc3ccccc3)n2c1.O=C(O)C(F)(F)F
InChI 
InChI=1S/C27H22ClN3.C2HF3O2/c1-19-10-15-25-30-26(27(31(25)18-19)29-17-20-6-3-2-4-7-20)22-13-11-21(12-14-22)23-8-5-9-24(28)16-23;3-2(4,5)1(6)7/h2-16,18,29H,17H2,1H3;(H,6,7)
InChIKey 
COXJJTRYMSHDHW-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
PF01116

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_4128.

PDB 8

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

Ligand PDB entry

ChEMBL 61

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)