Ligand profile

CHEMBL4764783

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₈H₃₃N₅O₂

pchembl 6.31 ~489.8 nM

Mol. weight 471.61 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4764783
UniProt (similar protein): Q6IQ20
pchembl: 6.310 (~489.8 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.61 Da

LogP (Crippen) 3.80

H-bond donors 1

H-bond acceptors 6

TPSA 70.59 Å²

Rotatable bonds 9

Aromatic rings 3 / 5

Heavy atoms 35

Fraction sp³ C 0.39

Formula C₂₈H₃₃N₅O₂

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 70.6
−1 ≤ LogP ≤ 5 3.80

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 471.6
LogP ≤ 5 3.80
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCc1ccccc1-c1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1

InChI

InChI=1S/C28H33N5O2/c1-32(14-13-23-9-5-6-10-24(23)22-7-3-2-4-8-22)28-30-25(27(34)29-20-21-11-12-21)19-26(31-28)33-15-17-35-18-16-33/h2-10,19,21H,11-18,20H2,1H3,(H,29,34)

InChIKey

PHKKDXPSMGKHNM-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 CHEMBL4764783 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4764783”) →

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)