Ligand profile

CHEMBL3901000

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P26433 Formula C₅₂H₆₄Cl₆N₈O₁₀S₂
pchembl 8.10 ~7.9 nM
Mol. weight 1237.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3901000
UniProt (similar protein)
P26433
pchembl
8.100 (~7.9 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1237.98 Da
LogP (Crippen) 8.56
H-bond donors 6
H-bond acceptors 12
TPSA 218.00 Ų
Rotatable bonds 26
Aromatic rings 5 / 7
Heavy atoms 78
Fraction sp³ C 0.38
Formula C₅₂H₆₄Cl₆N₈O₁₀S₂

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 218.0
  • −1 ≤ LogP ≤ 5 8.56
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1238.0
  • LogP ≤ 5 8.56
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 218.0
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)Nc3ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1.Cl.Cl
InChI 
InChI=1S/C52H62Cl4N8O10S2.2ClH/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56;;/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66);2*1H/t45-,46-;;/m0../s1
InChIKey 
KBWZTUSFIDBIBN-PNBTXOOZSA-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)