Ligand profile

CHEMBL4787586

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₂₈H₃₁NO₅

Mol. weight 461.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4787586
UniProt (similar protein): P31224
Target protein: KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.56 Da

LogP (Crippen) 5.00

H-bond donors 0

H-bond acceptors 5

TPSA 57.23 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 34

Fraction sp³ C 0.39

Formula C₂₈H₃₁NO₅

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 57.2
−1 ≤ LogP ≤ 5 5.00

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 461.6
LogP ≤ 5 5.00
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 57.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cccc(COc2cccc3c4c(c(C(=O)N5CCOCC5)cc23)CCC(C)(C)O4)c1

InChI

InChI=1S/C28H31NO5/c1-28(2)11-10-22-24(27(30)29-12-14-32-15-13-29)17-23-21(26(22)34-28)8-5-9-25(23)33-18-19-6-4-7-20(16-19)31-3/h4-9,16-17H,10-15,18H2,1-3H3

InChIKey

BPJFKCRCJGBXLZ-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 CHEMBL4787586 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4787586”) →

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)