Ligand profile

CHEMBL3914902

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₅H₇₀F₄N₁₀O₁₇S₂
pchembl 7.90 ~12.6 nM
Mol. weight 1283.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3914902
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1283.34 Da
LogP (Crippen) 2.23
H-bond donors 8
H-bond acceptors 17
TPSA 396.55 Ų
Rotatable bonds 41
Aromatic rings 4 / 4
Heavy atoms 88
Fraction sp³ C 0.38
Formula C₅₅H₇₀F₄N₁₀O₁₇S₂

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 396.5
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1283.3
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 41
  • TPSA ≤ 140 Ų 396.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCCOCCNC(=O)COCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChI 
InChI=1S/C55H70F4N10O17S2/c1-36(52(72)68-54(60)61)28-38-30-44(56)50(45(57)31-38)85-40-4-8-42(9-5-40)87(74,75)66-14-20-81-23-22-79-17-3-16-78-18-12-64-48(70)34-84-35-49(71)65-13-19-80-24-26-83-27-25-82-21-15-67-88(76,77)43-10-6-41(7-11-43)86-51-46(58)32-39(33-47(51)59)29-37(2)53(73)69-55(62)63/h4-11,28-33,66-67H,3,12-27,34-35H2,1-2H3,(H,64,70)(H,65,71)(H4,60,61,68,72)(H4,62,63,69,73)/b36-28+,37-29+
InChIKey 
CGGRIVOPRWGPPI-AQLKTEAHSA-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)