Ligand profile

CHEMBL3905716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₈₀H₁₀₂Cl₆N₁₀O₁₈S₃
pchembl 7.50 ~31.6 nM
Mol. weight 1800.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3905716
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 1800.67 Da
LogP (Crippen) 9.08
H-bond donors 8
H-bond acceptors 20
TPSA 357.31 Ų
Rotatable bonds 49
Aromatic rings 6 / 9
Heavy atoms 117
Fraction sp³ C 0.49
Formula C₈₀H₁₀₂Cl₆N₁₀O₁₈S₃

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 357.3
  • −1 ≤ LogP ≤ 5 9.08
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1800.7
  • LogP ≤ 5 9.08
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 49
  • TPSA ≤ 140 Ų 357.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)CCC(=O)O)c2)C1
InChI 
InChI=1S/C80H102Cl6N10O18S3/c1-94-48-66(63-42-57(81)45-72(84)69(63)51-94)54-7-4-10-60(39-54)115(103,104)90-24-30-112-36-33-109-27-21-87-75(97)15-18-80(93-78(100)13-14-79(101)102,19-16-76(98)88-22-28-110-34-37-113-31-25-91-116(105,106)61-11-5-8-55(40-61)67-49-95(2)52-70-64(67)43-58(82)46-73(70)85)20-17-77(99)89-23-29-111-35-38-114-32-26-92-117(107,108)62-12-6-9-56(41-62)68-50-96(3)53-71-65(68)44-59(83)47-74(71)86/h4-12,39-47,66-68,90-92H,13-38,48-53H2,1-3H3,(H,87,97)(H,88,98)(H,89,99)(H,93,100)(H,101,102)/t66-,67-,68-/m0/s1
InChIKey 
PKHIAWPYVZERNU-NLXGDKCYSA-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)