Ligand profile

CHEMBL4859730

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₇H₃₄N₆O₃

pchembl 7.87 ~13.5 nM

Mol. weight 490.61 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4859730
UniProt (similar protein): P01721
pchembl: 7.870 (~13.5 nM)
Target protein: A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.61 Da

LogP (Crippen) 3.34

H-bond donors 1

H-bond acceptors 7

TPSA 94.81 Å²

Rotatable bonds 7

Aromatic rings 3 / 5

Heavy atoms 36

Fraction sp³ C 0.48

Formula C₂₇H₃₄N₆O₃

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 94.8
−1 ≤ LogP ≤ 5 3.34

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 490.6
LogP ≤ 5 3.34
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 94.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5ncccn5)CC4)NC3=O)c(=O)oc2c1

InChI

InChI=1S/C27H34N6O3/c1-4-31(5-2)20-7-8-21-19(3)22(24(34)36-23(21)17-20)9-14-33-18-27(30-26(33)35)10-15-32(16-11-27)25-28-12-6-13-29-25/h6-8,12-13,17H,4-5,9-11,14-16,18H2,1-3H3,(H,30,35)

InChIKey

KOEPIKQODATHPU-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ domain
Source: ChEMBL
Binding sites: PF07686

External resources

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

ChEMBL ChEMBL compound CHEMBL4859730 →
UniProt UniProt P01721 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4859730”) →

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

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

Ligand PDB entry

ChEMBL 28

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)