Ligand profile

CHEMBL5791510

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₁₈H₁₄BrF₄N₃O

pchembl 7.46 ~34.7 nM

Mol. weight 444.23 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5791510
UniProt (similar protein): P16232
pchembl: 7.460 (~34.7 nM)
Target protein: KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.23 Da

LogP (Crippen) 5.12

H-bond donors 0

H-bond acceptors 4

TPSA 39.94 Å²

Rotatable bonds 4

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.22

Formula C₁₈H₁₄BrF₄N₃O

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 39.9
−1 ≤ LogP ≤ 5 5.12

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 444.2
LogP ≤ 5 5.12
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 39.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F

InChI

InChI=1S/C18H14BrF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3

InChIKey

DFQDMZNVZFQQDG-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: 673448
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL5791510 →
UniProt UniProt P16232 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5791510”) →

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)