Ligand profile

CHEMBL4861379

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt Q9UJM8 Formula C₃₃H₂₅F₂N₇O₆S₃

pchembl 8.96 ~1.1 nM

Mol. weight 749.80 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4861379
UniProt (similar protein): Q9UJM8
pchembl: 8.960 (~1.1 nM)
Target protein: KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 749.80 Da

LogP (Crippen) 5.80

H-bond donors 4

H-bond acceptors 11

TPSA 207.04 Å²

Rotatable bonds 12

Aromatic rings 6 / 7

Heavy atoms 51

Fraction sp³ C 0.15

Formula C₃₃H₂₅F₂N₇O₆S₃

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 207.0
−1 ≤ LogP ≤ 5 5.80

Lipinski's Rule of Five Fail 3 violations

MW ≤ 500 Da 749.8
LogP ≤ 5 5.80
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 12
TPSA ≤ 140 Å² 207.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F

InChI

InChI=1S/C33H25F2N7O6S3/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)50-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)

InChIKey

FTXMYFXODHSEMB-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: PF01070

External resources

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

ChEMBL ChEMBL compound CHEMBL4861379 →
UniProt UniProt Q9UJM8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4861379”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04637.

PDB 41

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

Ligand PDB entry

ChEMBL 99

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)