Ligand profile

ZINC861176

Virtual-screening candidate from ZINC.

Bound to: VK055_2992 — cation/acetate symporter ActP

Via homolog UniProt Q63008 Formula C₂₆H₂₂N₂O₆
Tanimoto 0.83
Mol. weight 458.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC861176
UniProt (similar protein)
Q63008
Tanimoto
0.828
Target protein
VK055_2992

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.47 Da
LogP (Crippen) 4.58
H-bond donors 2
H-bond acceptors 6
TPSA 95.12 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.15
Formula C₂₆H₂₂N₂O₆

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 95.1
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 95.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1
InChI 
InChI=1S/C26H22N2O6/c1-16-23(25(29)31-14-17-10-11-21-22(12-17)33-15-32-21)24(28-26(30)27-16)18-6-5-9-20(13-18)34-19-7-3-2-4-8-19/h2-13,24H,14-15H2,1H3,(H2,27,28,30)/t24-/m0/s1
InChIKey 
CGGKDCONHFXQRO-DEOSSOPVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1365550
Homolog
Q63008

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_2992.

ChEMBL 65

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)