Ligand profile

CHEMBL3984342

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₄H₇₄Cl₄N₈O₁₂S₂
pchembl 7.50 ~31.6 nM
Mol. weight 1233.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3984342
UniProt (similar protein)
P26433
pchembl
7.500 (~31.6 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1233.18 Da
LogP (Crippen) 6.19
H-bond donors 6
H-bond acceptors 14
TPSA 236.46 Ų
Rotatable bonds 35
Aromatic rings 4 / 6
Heavy atoms 80
Fraction sp³ C 0.52
Formula C₅₄H₇₄Cl₄N₈O₁₂S₂

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 236.5
  • −1 ≤ LogP ≤ 5 6.19
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1233.2
  • LogP ≤ 5 6.19
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 35
  • TPSA ≤ 140 Ų 236.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68)
InChIKey 
PJKBRZFUUFGQJK-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)