Ligand profile

CHEMBL3940439

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₀H₆₄Cl₄N₆O₁₂S₂
pchembl 8.40 ~4.0 nM
Mol. weight 1147.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3940439
UniProt (similar protein)
P26433
pchembl
8.400 (~4.0 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1147.04 Da
LogP (Crippen) 5.85
H-bond donors 4
H-bond acceptors 14
TPSA 212.40 Ų
Rotatable bonds 31
Aromatic rings 4 / 6
Heavy atoms 74
Fraction sp³ C 0.48
Formula C₅₀H₆₄Cl₄N₆O₁₂S₂

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 212.4
  • −1 ≤ LogP ≤ 5 5.85
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1147.0
  • LogP ≤ 5 5.85
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 212.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C50H64Cl4N6O12S2/c1-59(2)45-31-39-41(27-33(51)29-43(39)53)49(45)71-35-5-9-37(10-6-35)73(63,64)57-17-21-69-25-23-67-19-15-55-47(61)13-14-48(62)56-16-20-68-24-26-70-22-18-58-74(65,66)38-11-7-36(8-12-38)72-50-42-28-34(52)30-44(54)40(42)32-46(50)60(3)4/h5-12,27-30,45-46,49-50,57-58H,13-26,31-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1
InChIKey 
BJMZTIXUXWQYIF-UZYAJYSRSA-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)