Ligand profile

CHEMBL365100

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02575 — Formate hydrogenlyase subunit 4

Via homolog UniProt P03887 Formula C₂₄H₂₇N₃O₄

pchembl 7.74 ~18.2 nM

Mol. weight 421.50 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL365100
UniProt (similar protein): P03887
pchembl: 7.740 (~18.2 nM)
Target protein: KP13_02575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.50 Da

LogP (Crippen) 5.03

H-bond donors 0

H-bond acceptors 7

TPSA 74.94 Å²

Rotatable bonds 7

Aromatic rings 3 / 3

Heavy atoms 31

Fraction sp³ C 0.29

Formula C₂₄H₂₇N₃O₄

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 74.9
−1 ≤ LogP ≤ 5 5.03

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 421.5
LogP ≤ 5 5.03
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 74.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1

InChI

InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

InChIKey

YYJNOYZRYGDPNH-MFKUBSTISA-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: PF00146

External resources

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

ChEMBL ChEMBL compound CHEMBL365100 →
UniProt UniProt P03887 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL365100”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02575.

PDB 23

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)