Binder profile

CHEMBL3648531

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C30H33N7O4

pchembl 8.70

Mol. weight 555.64 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648531
UniProt (similar protein): O00400
pchembl: 8.700
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 555.64 Da

LogP (Crippen) 4.73

H-bond donors 1

H-bond acceptors 10

TPSA 132.67 Å²

Rotatable bonds 10

Aromatic rings 5 / 5

Heavy atoms 41

Fraction sp³ C 0.33

Formula C30H33N7O4

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 555.6
LogP ≤ 5 4.73
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 132.7

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(C(C)/C(C)=N/OCC)c2nc(C)nn12

InChI

InChI=1S/C30H33N7O4/c1-6-10-26-25(28(38)36(19(4)18(3)34-40-7-2)29-31-20(5)33-37(26)29)17-21-13-15-22(16-14-21)23-11-8-9-12-24(23)27-32-30(39)41-35-27/h8-9,11-16,19H,6-7,10,17H2,1-5H3,(H,32,35,39)/b34-18+

InChIKey

SQMAYRLLCBOWMD-FABQOPTDSA-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: 226709
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648531 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648531”) →

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)