Ligand profile

ZINC253614182

Virtual-screening candidate from ZINC.

Bound to: VK055_2395 — H(+)/Cl(-) exchange transporter ClcA

Via homolog UniProt E1B792 Formula C₂₅H₃₆O₆
Tanimoto 0.66
Mol. weight 432.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC253614182
UniProt (similar protein)
E1B792
Tanimoto
0.657
Target protein
VK055_2395

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.56 Da
LogP (Crippen) 4.52
H-bond donors 1
H-bond acceptors 5
TPSA 89.90 Ų
Rotatable bonds 5
Aromatic rings 0 / 4
Heavy atoms 31
Fraction sp³ C 0.80
Formula C₂₅H₃₆O₆

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 89.9
  • −1 ≤ LogP ≤ 5 4.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.6
  • LogP ≤ 5 4.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C
InChI 
InChI=1S/C25H36O6/c1-24-12-10-16(31-22(28)9-8-21(26)27)14-15(24)4-5-17-18-6-7-20(23(29)30-3)25(18,2)13-11-19(17)24/h4,16-20H,5-14H2,1-3H3,(H,26,27)/t16-,17-,18-,19-,20+,24+,25-/m1/s1
InChIKey 
HAKHLVOKNOTMNL-DCCDBUTASA-N

Provenance

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

Method
LigQ nearest_k
Query
Y01
Homolog
E1B792

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_2395.

PDB 4

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

Ligand PDB entry

ChEMBL 6

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)