Ligand profile

CHEMBL335077

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P11216 Formula C₂₇H₃₃N₃O₅

pchembl 7.50 ~31.6 nM

Mol. weight 479.58 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL335077
UniProt (similar protein): P11216
pchembl: 7.500 (~31.6 nM)
Target protein: KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.58 Da

LogP (Crippen) 3.78

H-bond donors 3

H-bond acceptors 6

TPSA 107.04 Å²

Rotatable bonds 13

Aromatic rings 3 / 5

Heavy atoms 35

Fraction sp³ C 0.44

Formula C₂₇H₃₃N₃O₅

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.

TPSA ≤ 90 Å² 107.0
−1 ≤ LogP ≤ 5 3.78

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 479.6
LogP ≤ 5 3.78
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 6

Veber's rules Fail

Rotatable bonds ≤ 10 13
TPSA ≤ 140 Å² 107.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)C[C@H](N[C@@H](CCc1ccccc1)C1OO1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C1OO1

InChI

InChI=1S/C27H33N3O5/c1-17(2)14-23(29-22(26-32-33-26)13-12-18-8-4-3-5-9-18)25(31)30-24(27-34-35-27)15-19-16-28-21-11-7-6-10-20(19)21/h3-11,16-17,22-24,26-29H,12-15H2,1-2H3,(H,30,31)/t22-,23-,24-/m0/s1

InChIKey

NOMIXJFPXCFDNP-HJOGWXRNSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00343

External resources

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

ChEMBL ChEMBL compound CHEMBL335077 →
UniProt UniProt P11216 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL335077”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00667.

PDB 116

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)