Ligand profile

ZINC9723042

Virtual-screening candidate from ZINC.

Bound to: VK055_3078 — isocitrate lyase

Via homolog UniProt P9WKK7 Formula C₂₅H₂₃ClFN₃O₄
Tanimoto 0.67
Mol. weight 483.93 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9723042
UniProt (similar protein)
P9WKK7
Tanimoto
0.672
Target protein
VK055_3078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.93 Da
LogP (Crippen) 3.72
H-bond donors 1
H-bond acceptors 5
TPSA 82.85 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₃ClFN₃O₄

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 82.8
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.9
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 82.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)Cc4ccccc4Cl)CC3)c(F)cc2c1=O
InChI 
InChI=1S/C25H23ClFN3O4/c26-19-4-2-1-3-15(19)11-23(31)29-9-7-28(8-10-29)22-13-21-17(12-20(22)27)24(32)18(25(33)34)14-30(21)16-5-6-16/h1-4,12-14,16H,5-11H2,(H,33,34)
InChIKey 
LWJPCWFKVAYZSS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1818381
Homolog
P9WKK7

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_3078.

PDB 9

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

Ligand PDB entry

ChEMBL 7

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)