Ligand profile

CHEMBL5890841

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₈H₂₅F₃N₄O₂
pchembl 9.62 ~0.2 nM
Mol. weight 506.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5890841
UniProt (similar protein)
Q99685
pchembl
9.620 (~0.2 nM)
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 506.53 Da
LogP (Crippen) 5.55
H-bond donors 0
H-bond acceptors 5
TPSA 60.25 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 37
Fraction sp³ C 0.32
Formula C₂₈H₂₅F₃N₄O₂

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 60.2
  • −1 ≤ LogP ≤ 5 5.55
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 506.5
  • LogP ≤ 5 5.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 60.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@@H]1CCC[C@H]2N1C(=O)c1ccc2nccc(OCCF)c2c1
InChI 
InChI=1S/C28H25F3N4O2/c1-34-27(17-11-18(30)14-19(31)12-17)22-15-20-3-2-4-24(26(22)33-34)35(20)28(36)16-5-6-23-21(13-16)25(7-9-32-23)37-10-8-29/h5-7,9,11-14,20,24H,2-4,8,10,15H2,1H3/t20-,24+/m0/s1
InChIKey 
LAVZAHOXVUQHHM-GBXCKJPGSA-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
1264727
Binding sites
PF12146

External resources

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

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)