Ligand profile

ZINC118924147

Virtual-screening candidate from ZINC.

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

Via homolog UniProt E1B792 Formula C₂₄H₃₇NO₃
Tanimoto 0.57
Mol. weight 387.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC118924147
UniProt (similar protein)
E1B792
Tanimoto
0.569
Target protein
VK055_2395

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 387.56 Da
LogP (Crippen) 4.62
H-bond donors 1
H-bond acceptors 3
TPSA 69.39 Ų
Rotatable bonds 3
Aromatic rings 0 / 4
Heavy atoms 28
Fraction sp³ C 0.83
Formula C₂₄H₃₇NO₃

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 69.4
  • −1 ≤ LogP ≤ 5 4.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 387.6
  • LogP ≤ 5 4.62
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 69.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)C(N)=O)[C@@]4(C)CC[C@@H]32)C1
InChI 
InChI=1S/C24H37NO3/c1-14(22(25)27)19-7-8-20-18-6-5-16-13-17(28-15(2)26)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,14,17-21H,6-13H2,1-4H3,(H2,25,27)/t14-,17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKey 
SPJJQKMRGHDHDW-VYIMKSKESA-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)