Ligand profile

CHEMBL4777828

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₁H₂₉N₅O₂

pchembl 6.00 ~1.0 µM

Mol. weight 383.50 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4777828
UniProt (similar protein): Q6IQ20
pchembl: 6.000 (~1.0 µM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 383.50 Da

LogP (Crippen) 1.72

H-bond donors 2

H-bond acceptors 6

TPSA 81.59 Å²

Rotatable bonds 10

Aromatic rings 2 / 3

Heavy atoms 28

Fraction sp³ C 0.48

Formula C₂₁H₂₉N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 81.6
−1 ≤ LogP ≤ 5 1.72

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 383.5
LogP ≤ 5 1.72
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 81.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCO)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1

InChI

InChI=1S/C21H29N5O2/c1-25(12-13-27)19-14-18(20(28)22-15-17-8-9-17)23-21(24-19)26(2)11-10-16-6-4-3-5-7-16/h3-7,14,17,27H,8-13,15H2,1-2H3,(H,22,28)

InChIKey

BPBRESCIQSAIOU-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
Binding sites: PF12706

External resources

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

ChEMBL ChEMBL compound CHEMBL4777828 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4777828”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03461.

PDB 4

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

Ligand PDB entry

ChEMBL 35

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)