Ligand profile

CHEMBL5931863

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₃₁H₄₁N₅O
pchembl 6.30 ~501.2 nM
Mol. weight 499.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5931863
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 499.70 Da
LogP (Crippen) 5.36
H-bond donors 4
H-bond acceptors 5
TPSA 78.08 Ų
Rotatable bonds 10
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.48
Formula C₃₁H₄₁N₅O

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 5.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 499.7
  • LogP ≤ 5 5.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 78.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCC1CCCCN1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C31H41N5O/c37-31(35-20-16-26-9-3-4-18-33-26)25-14-12-24(13-15-25)29-21-30(27-10-1-2-11-28(27)36-29)34-19-6-8-23-7-5-17-32-22-23/h1-2,10-15,21,23,26,32-33H,3-9,16-20,22H2,(H,34,36)(H,35,37)
InChIKey 
ATAZVBJROLOGLL-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
1128333
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)