Ligand profile

CHEMBL6021087

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₂H₆₈N₆O₁₁S

pchembl 7.90 ~12.6 nM

Mol. weight 865.10 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6021087
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 865.10 Da

LogP (Crippen) 2.99

H-bond donors 5

H-bond acceptors 12

TPSA 196.28 Å²

Rotatable bonds 32

Aromatic rings 2 / 4

Heavy atoms 60

Fraction sp³ C 0.67

Formula C₄₂H₆₈N₆O₁₁S

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 196.3
−1 ≤ LogP ≤ 5 2.99

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 865.1
LogP ≤ 5 2.99
H-bond donors ≤ 5 5
H-bond acceptors ≤ 10 12

Veber's rules Fail

Rotatable bonds ≤ 10 32
TPSA ≤ 140 Å² 196.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

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

InChI

InChI=1S/C42H68N6O11S/c1-2-53-26-27-57-31-28-54-23-18-45-41(49)43-16-6-7-17-44-42(50)46-19-24-55-29-32-58-33-30-56-25-20-47-60(51,52)37-14-12-36(13-15-37)59-40-38-11-5-4-10-35(38)34-39(40)48-21-8-3-9-22-48/h4-5,10-15,39-40,47H,2-3,6-9,16-34H2,1H3,(H2,43,45,49)(H2,44,46,50)/t39-,40-/m0/s1

InChIKey

VJJDDACABKZCAH-ZAQUEYBZSA-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: 762998
Binding sites: PF00999

External resources

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

ChEMBL ChEMBL compound CHEMBL6021087 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6021087”) →

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)