Ligand profile

CHEMBL5289033

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4189 — urea transporter

Via homolog UniProt P97689 Formula C₂₈H₃₃N₅O₂
pchembl 6.70 ~199.5 nM
Mol. weight 471.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5289033
UniProt (similar protein)
P97689
pchembl
6.700 (~199.5 nM)
Target protein
VK055_4189

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.61 Da
LogP (Crippen) 4.53
H-bond donors 1
H-bond acceptors 6
TPSA 76.04 Ų
Rotatable bonds 8
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.39
Formula C₂₈H₃₃N₅O₂

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 76.0
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 471.6
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(Cc1ccccc1)C(c1cc2c(C)cc(C)cc2[nH]c1=O)c1nncn1CC1CCCO1
InChI 
InChI=1S/C28H33N5O2/c1-4-32(16-21-9-6-5-7-10-21)26(27-31-29-18-33(27)17-22-11-8-12-35-22)24-15-23-20(3)13-19(2)14-25(23)30-28(24)34/h5-7,9-10,13-15,18,22,26H,4,8,11-12,16-17H2,1-3H3,(H,30,34)
InChIKey 
PJNFTAQSCIBBHO-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
PF03253

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_4189.

PDB 1

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

Ligand PDB entry

ChEMBL 54

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)