Ligand profile

CHEMBL3906248

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₄₈H₆₀Cl₄N₆O₁₁S₂
pchembl 7.40 ~39.8 nM
Mol. weight 1102.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3906248
UniProt (similar protein)
P26433
pchembl
7.400 (~39.8 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1102.98 Da
LogP (Crippen) 5.03
H-bond donors 4
H-bond acceptors 13
TPSA 203.17 Ų
Rotatable bonds 28
Aromatic rings 4 / 6
Heavy atoms 71
Fraction sp³ C 0.46
Formula C₄₈H₆₀Cl₄N₆O₁₁S₂

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 203.2
  • −1 ≤ LogP ≤ 5 5.03
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1103.0
  • LogP ≤ 5 5.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 203.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChI 
InChI=1S/C48H60Cl4N6O11S2/c1-57-27-41(39-23-35(49)25-45(51)43(39)29-57)33-3-7-37(8-4-33)70(61,62)55-13-17-67-21-19-65-15-11-53-47(59)31-69-32-48(60)54-12-16-66-20-22-68-18-14-56-71(63,64)38-9-5-34(6-10-38)42-28-58(2)30-44-40(42)24-36(50)26-46(44)52/h3-10,23-26,41-42,55-56H,11-22,27-32H2,1-2H3,(H,53,59)(H,54,60)
InChIKey 
IDGLEALKBGCSAC-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)