Ligand profile

CHEMBL3968950

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₈H₇₈F₄N₁₂O₁₆S₂
pchembl 8.40 ~4.0 nM
Mol. weight 1339.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3968950
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1339.46 Da
LogP (Crippen) 3.65
H-bond donors 8
H-bond acceptors 16
TPSA 393.80 Ų
Rotatable bonds 41
Aromatic rings 4 / 4
Heavy atoms 92
Fraction sp³ C 0.41
Formula C₅₈H₇₈F₄N₁₂O₁₆S₂

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 393.8
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1339.5
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 41
  • TPSA ≤ 140 Ų 393.8
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)NCCOCCOCCOCCNC(=O)N(C)CCCCN(C)C(=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/C58H78F4N12O16S2/c1-39(53(75)71-55(63)64)33-41-35-47(59)51(48(60)36-41)89-43-7-11-45(12-8-43)91(79,80)69-17-23-85-27-31-87-29-25-83-21-15-67-57(77)73(3)19-5-6-20-74(4)58(78)68-16-22-84-26-30-88-32-28-86-24-18-70-92(81,82)46-13-9-44(10-14-46)90-52-49(61)37-42(38-50(52)62)34-40(2)54(76)72-56(65)66/h7-14,33-38,69-70H,5-6,15-32H2,1-4H3,(H,67,77)(H,68,78)(H4,63,64,71,75)(H4,65,66,72,76)/b39-33+,40-34+
InChIKey 
PWWAODBJRUQFJB-CFTRLRGZSA-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
Activity
762957
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)