Ligand profile

ZINC32910611

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97SR4 Formula C₂₄H₂₈N₄O₃
Tanimoto 0.62
Mol. weight 420.51 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32910611
UniProt (similar protein)
Q97SR4
Tanimoto
0.619
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.51 Da
LogP (Crippen) 3.17
H-bond donors 2
H-bond acceptors 4
TPSA 81.75 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.38
Formula C₂₄H₂₈N₄O₃

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 81.8
  • −1 ≤ LogP ≤ 5 3.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.5
  • LogP ≤ 5 3.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 81.8
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)Nc1ccc(N2CCCCC2)cc1
InChI 
InChI=1S/C24H28N4O3/c29-22(25-19-10-12-20(13-11-19)27-15-5-2-6-16-27)17-28-23(30)21(26-24(28)31)14-9-18-7-3-1-4-8-18/h1,3-4,7-8,10-13,21H,2,5-6,9,14-17H2,(H,25,29)(H,26,31)/t21-/m0/s1
InChIKey 
VZOMAXUDRVVNNR-NRFANRHFSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL256476
Homolog
Q97SR4

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)