Binder profile

CHEMBL3648612

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA4218 — transporter

Via homolog UniProt O00400 C33H36N6O5
pchembl 8.70
Mol. weight 596.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3648612
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 596.69 Da
LogP (Crippen) 4.49
H-bond donors 2
H-bond acceptors 10
TPSA 140.54 Ų
Rotatable bonds 11
Aromatic rings 5 / 6
Heavy atoms 44
Fraction sp³ C 0.36
Formula C33H36N6O5

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 596.7
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 140.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CC(O)CO[C@H]1CC[C@H](n2c(=O)c(Cc3ccc(-c4ccccc4-c4nc(=O)o[nH]4)cc3)c(CCC)n3ncnc32)CC1
InChI 
InChI=1S/C33H36N6O5/c1-3-7-29-28(18-21-10-12-22(13-11-21)26-8-5-6-9-27(26)30-36-33(42)44-37-30)31(41)38(32-34-20-35-39(29)32)23-14-16-25(17-15-23)43-19-24(40)4-2/h4-6,8-13,20,23-25,40H,2-3,7,14-19H2,1H3,(H,36,37,42)/t23-,24?,25-
InChIKey 
QBYMRAXNSFFRAG-ANRZFKABSA-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
226796
Binding sites
PF13000

External resources

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

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)