Ligand profile

CHEMBL6022356

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₃₁H₃₅N₅O
pchembl 6.30 ~501.2 nM
Mol. weight 493.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6022356
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 493.66 Da
LogP (Crippen) 5.46
H-bond donors 3
H-bond acceptors 5
TPSA 78.94 Ų
Rotatable bonds 10
Aromatic rings 4 / 5
Heavy atoms 37
Fraction sp³ C 0.32
Formula C₃₁H₃₅N₅O

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 78.9
  • −1 ≤ LogP ≤ 5 5.46
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 493.7
  • LogP ≤ 5 5.46
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCc1ccncc1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C31H35N5O/c37-31(35-20-15-23-13-18-32-19-14-23)26-11-9-25(10-12-26)29-21-30(27-7-1-2-8-28(27)36-29)34-17-4-6-24-5-3-16-33-22-24/h1-2,7-14,18-19,21,24,33H,3-6,15-17,20,22H2,(H,34,36)(H,35,37)
InChIKey 
AWFZXHAUKHYCPG-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
1128331
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)