Ligand profile

CHEMBL5977305

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₃₉H₅₇ClN₁₀O₁₂

pchembl 8.30 ~5.0 nM

Mol. weight 893.40 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5977305
UniProt (similar protein): P48764
pchembl: 8.300 (~5.0 nM)
Target protein: VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 893.40 Da

LogP (Crippen) 0.54

H-bond donors 8

H-bond acceptors 15

TPSA 294.37 Å²

Rotatable bonds 33

Aromatic rings 3 / 3

Heavy atoms 62

Fraction sp³ C 0.51

Formula C₃₉H₅₇ClN₁₀O₁₂

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 294.4
−1 ≤ LogP ≤ 5 0.54

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 893.4
LogP ≤ 5 0.54
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 15

Veber's rules Fail

Rotatable bonds ≤ 10 33
TPSA ≤ 140 Å² 294.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1)CC(=O)O

InChI

InChI=1S/C39H57ClN10O12/c1-49(26-34(52)53)11-12-50(27-35(54)55)25-33(51)43-8-13-57-16-17-58-14-9-44-39(56)45-10-15-59-18-19-60-20-21-61-22-23-62-30-5-2-28(3-6-30)36-31-24-29(40)4-7-32(31)46-38(47-36)48-37(41)42/h2-7,24H,8-23,25-27H2,1H3,(H,43,51)(H,52,53)(H,54,55)(H2,44,45,56)(H4,41,42,46,47,48)

InChIKey

ITCNOSUCOKQTNS-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: 762967
Binding sites: PF00999

External resources

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

ChEMBL ChEMBL compound CHEMBL5977305 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5977305”) →

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)