Ligand profile

CHEMBL5634014

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0334 — ABC transporter family protein

Via homolog UniProt Q9UNQ0 Formula C₂₆H₃₆N₄O₄
pchembl 6.62 ~239.9 nM
Mol. weight 468.60 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5634014
UniProt (similar protein)
Q9UNQ0
pchembl
6.620 (~239.9 nM)
Target protein
VK055_0334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.60 Da
LogP (Crippen) 3.16
H-bond donors 2
H-bond acceptors 4
TPSA 94.74 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.58
Formula C₂₆H₃₆N₄O₄

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 94.7
  • −1 ≤ LogP ≤ 5 3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 468.6
  • LogP ≤ 5 3.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 94.7
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)CC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N2C1=O
InChI 
InChI=1S/C26H36N4O4/c1-6-29(7-2)23(31)11-10-19-26(33)30-21(12-15(3)4)24-18(14-22(30)25(32)28-19)17-9-8-16(34-5)13-20(17)27-24/h8-9,13,15,19,21-22,27H,6-7,10-12,14H2,1-5H3,(H,28,32)/t19-,21-,22-/m0/s1
InChIKey 
NPARXYKXWOSLSL-BVSLBCMMSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF01061

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_0334.

PDB 8

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

Ligand PDB entry

ChEMBL 32

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)