Ligand profile

CHEMBL385419

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01605 — Protease 2

Via homolog UniProt P48147 Formula C₁₄H₁₉BN₂O₄

pchembl 8.13 ~7.4 nM

Mol. weight 290.13 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL385419
UniProt (similar protein): P48147
pchembl: 8.130 (~7.4 nM)
Target protein: KP13_01605

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.13 Da

LogP (Crippen) -0.24

H-bond donors 2

H-bond acceptors 4

TPSA 81.08 Å²

Rotatable bonds 4

Aromatic rings 1 / 2

Heavy atoms 21

Fraction sp³ C 0.43

Formula C₁₄H₁₉BN₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 81.1
−1 ≤ LogP ≤ 5 -0.24

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 290.1
LogP ≤ 5 -0.24
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 81.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1

InChI

InChI=1S/C14H19BN2O4/c1-16(14(19)11-6-3-2-4-7-11)10-13(18)17-9-5-8-12(17)15(20)21/h2-4,6-7,12,20-21H,5,8-10H2,1H3/t12-/m0/s1

InChIKey

YSKGDNNCJVHEKT-LBPRGKRZSA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00326

External resources

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

ChEMBL ChEMBL compound CHEMBL385419 →
UniProt UniProt P48147 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL385419”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01605.

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)