Ligand profile

CHEMBL4088624

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03933 — Pirin-like protein

Via homolog UniProt O00625 Formula C₃₄H₃₆N₄O₅

pchembl 7.52 ~30.2 nM

Mol. weight 580.69 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4088624
UniProt (similar protein): O00625
pchembl: 7.520 (~30.2 nM)
Target protein: KP13_03933

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 580.69 Da

LogP (Crippen) 6.07

H-bond donors 2

H-bond acceptors 7

TPSA 102.02 Å²

Rotatable bonds 9

Aromatic rings 4 / 6

Heavy atoms 43

Fraction sp³ C 0.32

Formula C₃₄H₃₆N₄O₅

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 102.0
−1 ≤ LogP ≤ 5 6.07

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 580.7
LogP ≤ 5 6.07
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 102.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1

InChI

InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)

InChIKey

IYYAIKPZMIMDEQ-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
Curation: pdb_similarity_tanimoto
Binding sites: PF02678

External resources

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

ChEMBL ChEMBL compound CHEMBL4088624 →
UniProt UniProt O00625 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4088624”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03933.

PDB 5

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

Ligand PDB entry

ChEMBL 9

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)