Ligand profile

CHEMBL3908998

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₆H₆₈Cl₄N₆O₁₂S₂
pchembl 7.90 ~12.6 nM
Mol. weight 1223.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3908998
UniProt (similar protein)
P26433
pchembl
7.900 (~12.6 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(c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCOCCNS(=O)(=O)c4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4)cc3)cc2)C1
InChI 
InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)39-7-11-45(12-8-39)79(69,70)63-17-21-75-25-29-77-27-23-73-19-15-61-55(67)41-3-5-42(6-4-41)56(68)62-16-20-74-24-28-78-30-26-76-22-18-64-80(71,72)46-13-9-40(10-14-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-14,31-34,49-50,63-64H,15-30,35-38H2,1-2H3,(H,61,67)(H,62,68)
InChIKey 
GFNIFQOPNUJPDY-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)