Ligand profile

CHEMBL4633651

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11169 Formula C₂₈H₃₁N₇O₂

pchembl 7.24 ~57.5 nM

Mol. weight 497.60 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4633651
UniProt (similar protein): P11169
pchembl: 7.240 (~57.5 nM)
Target protein: KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 497.60 Da

LogP (Crippen) 4.22

H-bond donors 4

H-bond acceptors 7

TPSA 116.85 Å²

Rotatable bonds 7

Aromatic rings 4 / 5

Heavy atoms 37

Fraction sp³ C 0.29

Formula C₂₈H₃₁N₇O₂

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 116.9
−1 ≤ LogP ≤ 5 4.22

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 497.6
LogP ≤ 5 4.22
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 116.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1

InChI

InChI=1S/C28H31N7O2/c1-28(2,3)35-25(36)17-37-22-6-4-5-19(13-22)26-33-24-11-12-29-16-23(24)27(34-26)32-21-9-7-18(8-10-21)20-14-30-31-15-20/h4-10,13-15,29H,11-12,16-17H2,1-3H3,(H,30,31)(H,35,36)(H,32,33,34)

InChIKey

ZJQILEZGHUJAIA-UHFFFAOYSA-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: PF00083

External resources

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

ChEMBL ChEMBL compound CHEMBL4633651 →
UniProt UniProt P11169 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4633651”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_15122.

PDB 4

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)