Ligand profile

CHEMBL3291346

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₄H₂₄F₂N₂O

pchembl 7.89 ~12.9 nM

Mol. weight 394.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3291346
UniProt (similar protein): P16232
pchembl: 7.890 (~12.9 nM)
Target protein: KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.47 Da

LogP (Crippen) 5.14

H-bond donors 0

H-bond acceptors 3

TPSA 26.93 Å²

Rotatable bonds 3

Aromatic rings 3 / 5

Heavy atoms 29

Fraction sp³ C 0.38

Formula C₂₄H₂₄F₂N₂O

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 26.9
−1 ≤ LogP ≤ 5 5.14

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 394.5
LogP ≤ 5 5.14
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 26.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2F)n1Cc1ccccc1

InChI

InChI=1S/C24H24F2N2O/c1-23(2)17-11-12-24(23,3)21-20(17)22(29)28(19-10-9-16(25)13-18(19)26)27(21)14-15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3/t17-,24+/m1/s1

InChIKey

PHUJLIRGKVQXJQ-OSPHWJPCSA-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: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL3291346 →
UniProt UniProt P16232 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3291346”) →

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)