Ligand profile

CHEMBL5975841

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₃₂H₄₃N₅O
pchembl 6.30 ~501.2 nM
Mol. weight 513.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5975841
UniProt (similar protein)
P24666
pchembl
6.300 (~501.2 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 513.73 Da
LogP (Crippen) 5.60
H-bond donors 4
H-bond acceptors 5
TPSA 78.08 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.50
Formula C₃₂H₄₃N₅O

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 78.1
  • −1 ≤ LogP ≤ 5 5.60
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 513.7
  • LogP ≤ 5 5.60
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 78.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCCC1CCCNC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C32H43N5O/c38-32(36-20-6-10-25-8-4-18-34-23-25)27-15-13-26(14-16-27)30-21-31(28-11-1-2-12-29(28)37-30)35-19-5-9-24-7-3-17-33-22-24/h1-2,11-16,21,24-25,33-34H,3-10,17-20,22-23H2,(H,35,37)(H,36,38)
InChIKey 
ZFDMQQJBAUVAQF-UHFFFAOYSA-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
1128340
Binding sites
PF01451

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_5016.

PDB 11

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

Ligand PDB entry

ChEMBL 99

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)