Ligand profile

CHEMBL6015596

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₄H₃₀N₄
pchembl 6.30 ~501.2 nM
Mol. weight 374.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6015596
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 374.53 Da
LogP (Crippen) 4.55
H-bond donors 3
H-bond acceptors 4
TPSA 62.97 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₂₄H₃₀N₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.0
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.5
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 63.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C24H30N4/c25-16-18-9-11-20(12-10-18)23-15-24(21-7-1-2-8-22(21)28-23)27-14-4-6-19-5-3-13-26-17-19/h1-2,7-12,15,19,26H,3-6,13-14,16-17,25H2,(H,27,28)
InChIKey 
WXRIFSPVDHXOIK-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
1128290
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)