Ligand profile

CHEMBL5439886

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03630 — Acriflavine resistance protein B

Via homolog UniProt P31224 Formula C₃₀H₃₃NO₇

Mol. weight 519.59 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5439886
UniProt (similar protein): P31224
Target protein: KP13_03630

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 519.59 Da

LogP (Crippen) 4.96

H-bond donors 1

H-bond acceptors 6

TPSA 94.53 Å²

Rotatable bonds 8

Aromatic rings 3 / 5

Heavy atoms 38

Fraction sp³ C 0.40

Formula C₃₀H₃₃NO₇

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 94.5
−1 ≤ LogP ≤ 5 4.96

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 519.6
LogP ≤ 5 4.96
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 94.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC1(C)CCc2c(C(=O)N3CCOCC3)cc3c(OCCCOc4cccc(C(=O)O)c4)cccc3c2O1

InChI

InChI=1S/C30H33NO7/c1-30(2)11-10-23-25(28(32)31-12-16-35-17-13-31)19-24-22(27(23)38-30)8-4-9-26(24)37-15-5-14-36-21-7-3-6-20(18-21)29(33)34/h3-4,6-9,18-19H,5,10-17H2,1-2H3,(H,33,34)

InChIKey

JMWQSOZOTRUQBD-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 CHEMBL5439886 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5439886”) →

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)