Ligand profile

CHEMBL1939721

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₃H₅₀N₁₄O₈
pchembl 6.50 ~316.2 nM
Mol. weight 770.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939721
UniProt (similar protein)
C3SIU2
pchembl
6.500 (~316.2 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 770.85 Da
LogP (Crippen) -2.88
H-bond donors 8
H-bond acceptors 20
TPSA 303.30 Ų
Rotatable bonds 18
Aromatic rings 4 / 6
Heavy atoms 55
Fraction sp³ C 0.64
Formula C₃₃H₅₀N₁₄O₈

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 303.3
  • −1 ≤ LogP ≤ 5 -2.88
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 770.9
  • LogP ≤ 5 -2.88
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 303.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCCNC(=O)CCCN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C33H50N14O8/c1-44(12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46)10-3-6-20(48)36-8-5-9-37-21(49)7-4-11-45(2)13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47/h14-19,24-27,32-33,50-53H,3-13H2,1-2H3,(H,36,48)(H,37,49)(H2,34,38,40)(H2,35,39,41)/t18-,19-,24-,25-,26-,27-,32-,33-/m1/s1
InChIKey 
JDIUYWLBPRHBCI-NWLZMPCLSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF01340

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_00571.

ChEMBL 21

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)