Ligand profile

CHEMBL4746860

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₆H₂₇N₅O₃

Mol. weight 457.53 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4746860
UniProt (similar protein): P31224
Target protein: KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 457.53 Da

LogP (Crippen) 3.92

H-bond donors 1

H-bond acceptors 7

TPSA 91.16 Å²

Rotatable bonds 6

Aromatic rings 4 / 5

Heavy atoms 34

Fraction sp³ C 0.31

Formula C₂₆H₂₇N₅O₃

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 91.2
−1 ≤ LogP ≤ 5 3.92

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 457.5
LogP ≤ 5 3.92
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 91.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CNC(=O)c1ccc(COc2cccc3c4c(c(Cn5cnnn5)cc23)CCC(C)(C)O4)cc1

InChI

InChI=1S/C26H27N5O3/c1-26(2)12-11-20-19(14-31-16-28-29-30-31)13-22-21(24(20)34-26)5-4-6-23(22)33-15-17-7-9-18(10-8-17)25(32)27-3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,27,32)

InChIKey

UWICBUFORZZYNT-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 CHEMBL4746860 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4746860”) →

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)