Ligand profile

CHEMBL5820397

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₃₂H₅₀N₂O₃
pchembl 7.22 ~60.3 nM
Mol. weight 510.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5820397
UniProt (similar protein)
P10696
pchembl
7.220 (~60.3 nM)
Target protein
VK055_2229

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.76 Da
LogP (Crippen) 5.53
H-bond donors 1
H-bond acceptors 4
TPSA 58.64 Ų
Rotatable bonds 3
Aromatic rings 0 / 6
Heavy atoms 37
Fraction sp³ C 0.88
Formula C₃₂H₅₀N₂O₃

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 58.6
  • −1 ≤ LogP ≤ 5 5.53
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 510.8
  • LogP ≤ 5 5.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC[C@@H]4CC(=O)CC[C@@]43C)[C@H](C)[C@@H]21
InChI 
InChI=1S/C32H50N2O3/c1-19-14-29-30(34(18-19)13-12-33-22(4)35)21(3)32(37-29)11-9-25-26-7-6-23-15-24(36)8-10-31(23,5)28(26)16-27(25)20(2)17-32/h19,21,23,25-26,28-30H,6-18H2,1-5H3,(H,33,35)/t19-,21+,23+,25-,26-,28-,29+,30-,31-,32-/m0/s1
InChIKey 
GGMVLAIKASDJJG-JBWPWPENSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
791782
Binding sites
PF00245

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_2229.

PDB 7

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

Ligand PDB entry

ChEMBL 26

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)