Ligand profile

CHEMBL3979206

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₆₀H₈₄N₆O₁₆S₂
pchembl 7.70 ~20.0 nM
Mol. weight 1209.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3979206
UniProt (similar protein)
P26433
pchembl
7.700 (~20.0 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1209.49 Da
LogP (Crippen) 3.06
H-bond donors 6
H-bond acceptors 18
TPSA 271.32 Ų
Rotatable bonds 37
Aromatic rings 4 / 8
Heavy atoms 84
Fraction sp³ C 0.57
Formula C₆₀H₈₄N₆O₁₆S₂

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 271.3
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1209.5
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • TPSA ≤ 140 Ų 271.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
InChI 
InChI=1S/C60H84N6O16S2/c67-55(59(69)61-23-31-75-35-39-79-41-37-77-33-25-63-83(71,72)49-19-15-47(16-20-49)81-57-51-13-5-3-11-45(51)43-53(57)65-27-7-1-8-28-65)56(68)60(70)62-24-32-76-36-40-80-42-38-78-34-26-64-84(73,74)50-21-17-48(18-22-50)82-58-52-14-6-4-12-46(52)44-54(58)66-29-9-2-10-30-66/h3-6,11-22,53-58,63-64,67-68H,1-2,7-10,23-44H2,(H,61,69)(H,62,70)/t53-,54-,55+,56+,57-,58-/m0/s1
InChIKey 
WFCIOKLLKKTMHA-WCARRDIBSA-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)