Ligand profile

CHEMBL5170002

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₈H₆₀Cl₄N₆O₁₀S₂
pchembl 8.80 ~1.6 nM
Mol. weight 1086.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5170002
UniProt (similar protein)
P48764
pchembl
8.800 (~1.6 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1086.99 Da
LogP (Crippen) 5.79
H-bond donors 4
H-bond acceptors 12
TPSA 193.94 Ų
Rotatable bonds 27
Aromatic rings 4 / 6
Heavy atoms 70
Fraction sp³ C 0.46
Formula C₄₈H₆₀Cl₄N₆O₁₀S₂

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 193.9
  • −1 ≤ LogP ≤ 5 5.79
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1087.0
  • LogP ≤ 5 5.79
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 193.9
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(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C48H60Cl4N6O10S2/c1-57-29-41(39-25-35(49)27-45(51)43(39)31-57)33-5-3-7-37(23-33)69(61,62)55-13-17-67-21-19-65-15-11-53-47(59)9-10-48(60)54-12-16-66-20-22-68-18-14-56-70(63,64)38-8-4-6-34(24-38)42-30-58(2)32-44-40(42)26-36(50)28-46(44)52/h3-8,23-28,41-42,55-56H,9-22,29-32H2,1-2H3,(H,53,59)(H,54,60)/t41-,42-/m0/s1
InChIKey 
HOEUFIGPLAGCMD-COCZKOEFSA-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_3002.

PDB 2

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)