Ligand profile

CHEMBL3291358

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₆H₃₀N₂O

pchembl 7.68 ~20.9 nM

Mol. weight 386.54 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3291358
UniProt (similar protein): P16232
pchembl: 7.680 (~20.9 nM)
Target protein: KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.54 Da

LogP (Crippen) 5.39

H-bond donors 0

H-bond acceptors 3

TPSA 26.93 Å²

Rotatable bonds 3

Aromatic rings 3 / 5

Heavy atoms 29

Fraction sp³ C 0.42

Formula C₂₆H₃₀N₂O

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 26.9
−1 ≤ LogP ≤ 5 5.39

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 386.5
LogP ≤ 5 5.39
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 26.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccccc1-c1cccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c1

InChI

InChI=1S/C26H30N2O/c1-17-9-6-7-12-20(17)19-11-8-10-18(15-19)16-28-24(29)22-21-13-14-26(4,25(21,2)3)23(22)27(28)5/h6-12,15,21H,13-14,16H2,1-5H3/t21-,26+/m1/s1

InChIKey

DZLSEJMVWUJDBE-RLWLMLJZSA-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
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL3291358 →
UniProt UniProt P16232 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3291358”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04562.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)