Binder profile

CHEMBL3648555

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C29H29FN6O4

pchembl 9.10

Mol. weight 544.59 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3648555
UniProt (similar protein): O00400
pchembl: 9.100
Target protein: PA4218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 544.59 Da

LogP (Crippen) 4.06

H-bond donors 2

H-bond acceptors 9

TPSA 131.31 Å²

Rotatable bonds 7

Aromatic rings 5 / 6

Heavy atoms 40

Fraction sp³ C 0.34

Formula C29H29FN6O4

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 544.6
LogP ≤ 5 4.06
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 131.3

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](O)CC2)c2ncnn12

InChI

InChI=1S/C29H29FN6O4/c1-2-5-25-23(27(38)35(28-31-16-32-36(25)28)19-10-12-20(37)13-11-19)14-18-9-8-17(15-24(18)30)21-6-3-4-7-22(21)26-33-29(39)40-34-26/h3-4,6-9,15-16,19-20,37H,2,5,10-14H2,1H3,(H,33,34,39)/t19-,20-

InChIKey

CVDPCPAIFZILGD-MXVIHJGJSA-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: 226735
Binding sites: PF13000

External resources

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

ChEMBL ChEMBL compound CHEMBL3648555 →
UniProt UniProt O00400 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3648555”) →

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)