Ligand profile

CHEMBL3951502

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₀H₇₆N₆O₁₂S₂

pchembl 8.10 ~7.9 nM

Mol. weight 1137.43 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3951502
UniProt (similar protein): P48764
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 1137.43 Da

LogP (Crippen) 6.23

H-bond donors 4

H-bond acceptors 14

TPSA 212.40 Å²

Rotatable bonds 30

Aromatic rings 5 / 9

Heavy atoms 80

Fraction sp³ C 0.47

Formula C₆₀H₇₆N₆O₁₂S₂

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 212.4
−1 ≤ LogP ≤ 5 6.23

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 1137.4
LogP ≤ 5 6.23
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 30
TPSA ≤ 140 Å² 212.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)c1cccc(C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4ccccc4C[C@@H]3N3CCCCC3)cc2)c1

InChI

InChI=1S/C60H76N6O12S2/c67-59(61-26-34-73-38-40-75-36-28-63-79(69,70)51-22-18-49(19-23-51)77-57-53-16-5-3-12-45(53)43-55(57)65-30-7-1-8-31-65)47-14-11-15-48(42-47)60(68)62-27-35-74-39-41-76-37-29-64-80(71,72)52-24-20-50(21-25-52)78-58-54-17-6-4-13-46(54)44-56(58)66-32-9-2-10-33-66/h3-6,11-25,42,55-58,63-64H,1-2,7-10,26-41,43-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m0/s1

InChIKey

LXWUWTOCIKJZKF-FFWKYUIQSA-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: 763096
Binding sites: PF00999

External resources

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

ChEMBL ChEMBL compound CHEMBL3951502 →
UniProt UniProt P48764 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3951502”) →

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)