Ligand profile

CHEMBL4855986

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog UniProt Q9UJM8 Formula C₃₃H₂₅F₂N₇O₇S₂
pchembl 9.05 ~0.9 nM
Mol. weight 733.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4855986
UniProt (similar protein)
Q9UJM8
pchembl
9.050 (~0.9 nM)
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 733.73 Da
LogP (Crippen) 5.44
H-bond donors 4
H-bond acceptors 11
TPSA 216.27 Ų
Rotatable bonds 12
Aromatic rings 6 / 7
Heavy atoms 51
Fraction sp³ C 0.15
Formula C₃₃H₂₅F₂N₇O₇S₂

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 216.3
  • −1 ≤ LogP ≤ 5 5.44
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 733.7
  • LogP ≤ 5 5.44
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 216.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4cccc(Oc5[nH]nnc5C(=O)O)c4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChI 
InChI=1S/C33H25F2N7O7S2/c34-23-8-7-19(14-21(23)18-2-1-3-20(13-18)49-30-29(32(45)46)38-41-39-30)28-22(10-17-6-9-27(24(35)11-17)51(36,47)48)26(12-16-4-5-16)42(40-28)33-37-25(15-50-33)31(43)44/h1-3,6-9,11,13-16H,4-5,10,12H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKey 
GOCUPZPWKLGEHU-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.

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)