Binder profile

CHEMBL3648603

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C32H34N6O5

pchembl 8.72

Mol. weight 582.66 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648603
UniProt (similar protein): O00400
pchembl: 8.720
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 582.66 Da

LogP (Crippen) 4.61

H-bond donors 1

H-bond acceptors 10

TPSA 129.54 Å²

Rotatable bonds 7

Aromatic rings 5 / 7

Heavy atoms 43

Fraction sp³ C 0.41

Formula C32H34N6O5

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.

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 582.7
LogP ≤ 5 4.61
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 129.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2)c(=O)n(C2CCC3(CC2)OCCO3)c2nc(C)nn12

InChI

InChI=1S/C32H34N6O5/c1-3-6-27-26(19-21-9-11-22(12-10-21)24-7-4-5-8-25(24)28-34-31(40)43-36-28)29(39)37(30-33-20(2)35-38(27)30)23-13-15-32(16-14-23)41-17-18-42-32/h4-5,7-12,23H,3,6,13-19H2,1-2H3,(H,34,36,40)

InChIKey

UYRUONLGWLWXSU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Activity: 226785
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648603 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648603”) →

Other binders for this protein

Quick navigation to other ligands bound to PA4218.

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)