Ligand profile

CHEMBL5982150

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₆H₂₉ClN₂O₂

pchembl 9.59 ~0.3 nM

Mol. weight 436.98 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5982150
UniProt (similar protein): Q99685
pchembl: 9.590 (~0.3 nM)
Target protein: KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.98 Da

LogP (Crippen) 6.28

H-bond donors 0

H-bond acceptors 3

TPSA 34.47 Å²

Rotatable bonds 4

Aromatic rings 3 / 4

Heavy atoms 31

Fraction sp³ C 0.35

Formula C₂₆H₂₉ClN₂O₂

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 34.5
−1 ≤ LogP ≤ 5 6.28

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 437.0
LogP ≤ 5 6.28
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 34.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cccc(C(=O)N(C)C2CCCCCc3c2cn(C)c3-c2ccccc2)c1Cl

InChI

InChI=1S/C26H29ClN2O2/c1-28-17-21-19(25(28)18-11-6-4-7-12-18)13-8-5-9-15-22(21)29(2)26(30)20-14-10-16-23(31-3)24(20)27/h4,6-7,10-12,14,16-17,22H,5,8-9,13,15H2,1-3H3

InChIKey

WQRSMMNRWPVXAD-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
Activity: 1264666
Binding sites: PF12146

External resources

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

ChEMBL ChEMBL compound CHEMBL5982150 →
UniProt UniProt Q99685 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5982150”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01723.

PDB 7

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)