Ligand profile

CHEMBL5180685

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₃H₂₅N₇O₄
pchembl 6.46 ~346.7 nM
Mol. weight 463.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5180685
UniProt (similar protein)
Q581W1
pchembl
6.460 (~346.7 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.50 Da
LogP (Crippen) 2.69
H-bond donors 3
H-bond acceptors 11
TPSA 152.55 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.22
Formula C₂₃H₂₅N₇O₄

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 152.5
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 463.5
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 152.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc(OC)c1OC
InChI 
InChI=1S/C23H25N7O4/c1-31-17-8-16(9-18(32-2)20(17)33-3)34-15-6-4-13(5-7-15)10-26-11-14-12-27-22-19(28-14)21(24)29-23(25)30-22/h4-9,12,26H,10-11H2,1-3H3,(H4,24,25,27,29,30)
InChIKey 
CIIGLUKLZVOCMA-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
Binding sites
PF13561

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_0984.

PDB 93

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

Ligand PDB entry

ChEMBL 34

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)