Ligand profile

CHEMBL3965836

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₂H₉₀N₈O₁₄S₂

pchembl 8.25 ~5.6 nM

Mol. weight 1235.58 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3965836
UniProt (similar protein): P48764
pchembl: 8.250 (~5.6 nM)
Target protein: VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1235.58 Da

LogP (Crippen) 5.48

H-bond donors 6

H-bond acceptors 16

TPSA 254.92 Å²

Rotatable bonds 39

Aromatic rings 4 / 8

Heavy atoms 86

Fraction sp³ C 0.58

Formula C₆₂H₉₀N₈O₁₄S₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 254.9
−1 ≤ LogP ≤ 5 5.48

Lipinski's Rule of Five Fail 4 violations

MW ≤ 500 Da 1235.6
LogP ≤ 5 5.48
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 16

Veber's rules Fail

Rotatable bonds ≤ 10 39
TPSA ≤ 140 Å² 254.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1

InChI

InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)/t57-,58-,59-,60-/m0/s1

InChIKey

FQWRPTGXPCRNNP-YKDOIGRJSA-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: 763040
Binding sites: PF00999

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3965836 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3965836”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5137.

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)