Binder profile

CHEMBL3648585

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C34H39FN6O5

pchembl 8.66

Mol. weight 630.72 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648585
UniProt (similar protein): O00400
pchembl: 8.660
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 630.72 Da

LogP (Crippen) 5.24

H-bond donors 2

H-bond acceptors 10

TPSA 140.54 Å²

Rotatable bonds 10

Aromatic rings 5 / 6

Heavy atoms 46

Fraction sp³ C 0.44

Formula C34H39FN6O5

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 Fail 2 violations

MW ≤ 500 Da 630.7
LogP ≤ 5 5.24
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 140.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCc1c(Cc2ccc(-c3ccccc3-c3nc(=O)o[nH]3)cc2F)c(=O)n([C@H]2CC[C@H](OC(C)C(C)(C)O)CC2)c2ncnn12

InChI

InChI=1S/C34H39FN6O5/c1-5-8-29-27(17-22-12-11-21(18-28(22)35)25-9-6-7-10-26(25)30-38-33(43)46-39-30)31(42)40(32-36-19-37-41(29)32)23-13-15-24(16-14-23)45-20(2)34(3,4)44/h6-7,9-12,18-20,23-24,44H,5,8,13-17H2,1-4H3,(H,38,39,43)/t20?,23-,24-

InChIKey

VBTSVAGTFODCEB-SRXBLUIQSA-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: 226765
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648585 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648585”) →

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)