Ligand profile

CHEMBL6015800

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₁₉F₃N₄O₂

pchembl 7.19 ~64.6 nM

Mol. weight 416.40 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL6015800
UniProt (similar protein): P16232
pchembl: 7.190 (~64.6 nM)
Target protein: KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.40 Da

LogP (Crippen) 4.11

H-bond donors 1

H-bond acceptors 5

TPSA 83.03 Å²

Rotatable bonds 6

Aromatic rings 3 / 4

Heavy atoms 30

Fraction sp³ C 0.29

Formula C₂₁H₁₉F₃N₄O₂

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 83.0
−1 ≤ LogP ≤ 5 4.11

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 416.4
LogP ≤ 5 4.11
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 83.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1C1CC1

InChI

InChI=1S/C21H19F3N4O2/c1-21(2,30-17-8-4-12(22)10-16(17)24)20-27-26-19(28(20)13-5-6-13)14-7-3-11(18(25)29)9-15(14)23/h3-4,7-10,13H,5-6H2,1-2H3,(H2,25,29)

InChIKey

TXQQNXFLXHFHPG-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: 673458
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL6015800 →
UniProt UniProt P16232 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL6015800”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04562.

PDB 2

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)