Ligand profile

CHEMBL3958090

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₂₃H₂₉ClN₆O₄
pchembl 7.50 ~31.6 nM
Mol. weight 488.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3958090
UniProt (similar protein)
P26433
pchembl
7.500 (~31.6 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.98 Da
LogP (Crippen) 2.64
H-bond donors 4
H-bond acceptors 8
TPSA 150.62 Ų
Rotatable bonds 14
Aromatic rings 3 / 3
Heavy atoms 34
Fraction sp³ C 0.35
Formula C₂₃H₂₉ClN₆O₄

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 150.6
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.0
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 150.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCN)cc2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C23H29ClN6O4/c24-17-3-6-20-19(15-17)21(29-23(28-20)30-22(26)27)16-1-4-18(5-2-16)34-14-13-33-12-11-32-10-9-31-8-7-25/h1-6,15H,7-14,25H2,(H4,26,27,28,29,30)
InChIKey 
HASVOAVZBORDHG-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
PF00999

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_0145.

PDB 4

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)