Ligand profile

CHEMBL6055533

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2229 — alkaline phosphatase H

Via homolog UniProt P10696 Formula C₃₆H₅₁NO₄
pchembl 7.22 ~60.3 nM
Mol. weight 561.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6055533
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 561.81 Da
LogP (Crippen) 7.52
H-bond donors 1
H-bond acceptors 4
TPSA 59.00 Ų
Rotatable bonds 2
Aromatic rings 1 / 7
Heavy atoms 41
Fraction sp³ C 0.75
Formula C₃₆H₅₁NO₄

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 59.0
  • −1 ≤ LogP ≤ 5 7.52
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 561.8
  • LogP ≤ 5 7.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C
InChI 
InChI=1S/C36H51NO4/c1-22-16-32-33(37(20-22)34(39)40-21-25-8-6-5-7-9-25)24(3)36(41-32)15-13-28-29-11-10-26-17-27(38)12-14-35(26,4)31(29)18-30(28)23(2)19-36/h5-9,22,24,26-29,31-33,38H,10-21H2,1-4H3/t22-,24+,26+,27+,28-,29-,31-,32+,33-,35-,36-/m0/s1
InChIKey 
ISJVNSARWLMBRK-UIIKCBRRSA-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
791786
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)