Ligand profile

CHEMBL4637134

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11169 Formula C₂₉H₃₃N₇O₂

pchembl 6.92 ~120.2 nM

Mol. weight 511.63 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4637134
UniProt (similar protein): P11169
pchembl: 6.920 (~120.2 nM)
Target protein: KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 511.63 Da

LogP (Crippen) 4.61

H-bond donors 4

H-bond acceptors 7

TPSA 116.85 Å²

Rotatable bonds 10

Aromatic rings 4 / 5

Heavy atoms 38

Fraction sp³ C 0.31

Formula C₂₉H₃₃N₇O₂

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 4.61

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 511.6
LogP ≤ 5 4.61
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 116.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

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

InChI

InChI=1S/C29H33N7O2/c1-3-22(4-2)33-27(37)18-38-24-7-5-6-20(14-24)28-35-26-12-13-30-17-25(26)29(36-28)34-23-10-8-19(9-11-23)21-15-31-32-16-21/h5-11,14-16,22,30H,3-4,12-13,17-18H2,1-2H3,(H,31,32)(H,33,37)(H,34,35,36)

InChIKey

PFLIRYZYQDPALI-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 CHEMBL4637134 →
UniProt UniProt P11169 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4637134”) →

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)