Ligand profile

ZINC96766512

Virtual-screening candidate from ZINC.

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog UniProt O31751 Formula C₂₄H₂₃ClFN₅
Tanimoto 0.58
Mol. weight 435.93 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96766512
UniProt (similar protein)
O31751
Tanimoto
0.581
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.93 Da
LogP (Crippen) 4.82
H-bond donors 0
H-bond acceptors 5
TPSA 36.67 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.25
Formula C₂₄H₂₃ClFN₅

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 36.7
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.9
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 36.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(N2CCN(Cc3ccccc3Cl)CC2)n2ncc(-c3ccc(F)cc3)c2n1
InChI 
InChI=1S/C24H23ClFN5/c1-17-14-23(30-12-10-29(11-13-30)16-19-4-2-3-5-22(19)25)31-24(28-17)21(15-27-31)18-6-8-20(26)9-7-18/h2-9,14-15H,10-13,16H2,1H3
InChIKey 
GGQDQYJIGOJBEG-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
V0D
Homolog
O31751

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_2378.

PDB 4

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

Ligand PDB entry

ChEMBL 17

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)