Ligand profile

CHEMBL4292682

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₇₀H₁₀₄N₆O₁₉S₂
pchembl 7.45 ~35.5 nM
Mol. weight 1397.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4292682
UniProt (similar protein)
P26433
pchembl
7.450 (~35.5 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1397.76 Da
LogP (Crippen) 5.20
H-bond donors 4
H-bond acceptors 21
TPSA 277.01 Ų
Rotatable bonds 52
Aromatic rings 4 / 8
Heavy atoms 97
Fraction sp³ C 0.63
Formula C₇₀H₁₀₄N₆O₁₉S₂

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 277.0
  • −1 ≤ LogP ≤ 5 5.20
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1397.8
  • LogP ≤ 5 5.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 52
  • TPSA ≤ 140 Ų 277.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChI 
InChI=1S/C70H104N6O19S2/c77-67(71-25-35-85-41-47-91-49-43-87-37-27-73-96(79,80)61-19-15-59(16-20-61)94-69-63-13-5-3-11-57(63)55-65(69)75-29-7-1-8-30-75)23-33-83-39-45-89-51-53-93-54-52-90-46-40-84-34-24-68(78)72-26-36-86-42-48-92-50-44-88-38-28-74-97(81,82)62-21-17-60(18-22-62)95-70-64-14-6-4-12-58(64)56-66(70)76-31-9-2-10-32-76/h3-6,11-22,65-66,69-70,73-74H,1-2,7-10,23-56H2,(H,71,77)(H,72,78)
InChIKey 
VNLFBTVNBSRLST-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)