Ligand profile

CHEMBL4866739

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₉H₃₃N₇O₄

pchembl 7.53 ~29.5 nM

Mol. weight 543.63 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4866739
UniProt (similar protein): P01721
pchembl: 7.530 (~29.5 nM)
Target protein: A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 543.63 Da

LogP (Crippen) 3.12

H-bond donors 1

H-bond acceptors 9

TPSA 116.29 Å²

Rotatable bonds 7

Aromatic rings 4 / 6

Heavy atoms 40

Fraction sp³ C 0.41

Formula C₂₉H₃₃N₇O₄

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 116.3
−1 ≤ LogP ≤ 5 3.12

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 543.6
LogP ≤ 5 3.12
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 116.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ccnc56)CC4)C3=O)c(=O)oc2c1

InChI

InChI=1S/C29H33N7O4/c1-4-33(5-2)20-6-7-21-19(3)22(26(37)40-23(21)18-20)8-13-36-27(38)29(32-28(36)39)9-14-34(15-10-29)24-25-31-12-17-35(25)16-11-30-24/h6-7,11-12,16-18H,4-5,8-10,13-15H2,1-3H3,(H,32,39)

InChIKey

VZTWGBYUWSOBFR-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 CHEMBL4866739 →
UniProt UniProt P01721 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4866739”) →

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)