Ligand profile

CHEMBL4751565

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₅H₂₁N₃O₃

Mol. weight 411.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4751565
UniProt (similar protein): P31224
Target protein: KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.46 Da

LogP (Crippen) 5.44

H-bond donors 0

H-bond acceptors 6

TPSA 81.17 Å²

Rotatable bonds 4

Aromatic rings 4 / 5

Heavy atoms 31

Fraction sp³ C 0.24

Formula C₂₅H₂₁N₃O₃

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 81.2
−1 ≤ LogP ≤ 5 5.44

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 411.5
LogP ≤ 5 5.44
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 81.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1(C)CCc2c(-c3nnco3)cc3c(OCc4ccc(C#N)cc4)cccc3c2O1

InChI

InChI=1S/C25H21N3O3/c1-25(2)11-10-19-21(24-28-27-15-30-24)12-20-18(23(19)31-25)4-3-5-22(20)29-14-17-8-6-16(13-26)7-9-17/h3-9,12,15H,10-11,14H2,1-2H3

InChIKey

ZQIAEJDBELUIIN-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ sequence
Source: ChEMBL
Activity: Active
Binding sites: PF00873

External resources

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

ChEMBL ChEMBL compound CHEMBL4751565 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4751565”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03630.

PDB 34

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

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)