Ligand profile

CHEMBL190182

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog UniProt P15108 Formula C₁₉H₁₈BrN₃O₄

pchembl 6.41 ~389.0 nM

Mol. weight 432.27 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL190182
UniProt (similar protein): P15108
pchembl: 6.410 (~389.0 nM)
Target protein: KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.27 Da

LogP (Crippen) 3.68

H-bond donors 4

H-bond acceptors 5

TPSA 107.47 Å²

Rotatable bonds 5

Aromatic rings 3 / 3

Heavy atoms 27

Fraction sp³ C 0.16

Formula C₁₉H₁₈BrN₃O₄

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 107.5
−1 ≤ LogP ≤ 5 3.68

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 432.3
LogP ≤ 5 3.68
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 107.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1

InChI

InChI=1S/C19H18BrN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

InChIKey

DBXDUCOPSPKNON-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
Curation: pdb_similarity_tanimoto
Binding sites: PF13589

External resources

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

ChEMBL ChEMBL compound CHEMBL190182 →
UniProt UniProt P15108 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL190182”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32123.

PDB 28

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

Ligand PDB entry

ChEMBL 5

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)