Ligand profile

CHEMBL6026005

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₃H₆₅ClN₁₂O₁₁

pchembl 8.20 ~6.3 nM

Mol. weight 961.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6026005
UniProt (similar protein): P48764
pchembl: 8.200 (~6.3 nM)
Target protein: VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 961.52 Da

LogP (Crippen) 0.28

H-bond donors 8

H-bond acceptors 16

TPSA 291.62 Å²

Rotatable bonds 33

Aromatic rings 3 / 4

Heavy atoms 67

Fraction sp³ C 0.56

Formula C₄₃H₆₅ClN₁₂O₁₁

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 291.6
−1 ≤ LogP ≤ 5 0.28

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 961.5
LogP ≤ 5 0.28
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 16

Veber's rules Fail

Rotatable bonds ≤ 10 33
TPSA ≤ 140 Å² 291.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)O

InChI

InChI=1S/C43H65ClN12O11/c1-53(30-38(58)59)10-11-55(31-39(60)61)29-37(57)47-7-17-63-21-22-64-18-8-48-43(62)49-9-19-65-23-25-67-26-24-66-20-16-54-12-14-56(15-13-54)34-4-2-3-32(27-34)40-35-28-33(44)5-6-36(35)50-42(51-40)52-41(45)46/h2-6,27-28H,7-26,29-31H2,1H3,(H,47,57)(H,58,59)(H,60,61)(H2,48,49,62)(H4,45,46,50,51,52)

InChIKey

SFQHRWWTCDBRQW-UHFFFAOYSA-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: 762978
Binding sites: PF00999

External resources

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

ChEMBL ChEMBL compound CHEMBL6026005 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6026005”) →

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)