Ligand profile

CHEMBL5172917

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₆H₆₈Cl₄N₆O₁₂S₂
pchembl 7.60 ~25.1 nM
Mol. weight 1223.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5172917
UniProt (similar protein)
P26433
pchembl
7.600 (~25.1 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1223.14 Da
LogP (Crippen) 6.97
H-bond donors 4
H-bond acceptors 14
TPSA 212.40 Ų
Rotatable bonds 32
Aromatic rings 5 / 7
Heavy atoms 80
Fraction sp³ C 0.43
Formula C₅₆H₆₈Cl₄N₆O₁₂S₂

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 6.97
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1223.1
  • LogP ≤ 5 6.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 32
  • TPSA ≤ 140 Ų 212.4
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)c3ccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1
InChI 
InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)41-5-3-7-45(29-41)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-55(67)39-9-11-40(12-10-39)56(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)46-8-4-6-42(30-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-12,29-34,49-50,63-64H,13-28,35-38H2,1-2H3,(H,61,67)(H,62,68)
InChIKey 
NMZATJZWHZOUID-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)