Ligand profile

CHEMBL1939722

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₄H₅₂N₁₄O₈
pchembl 6.66 ~218.8 nM
Mol. weight 784.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939722
UniProt (similar protein)
C3SIU2
pchembl
6.660 (~218.8 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 784.88 Da
LogP (Crippen) -2.49
H-bond donors 8
H-bond acceptors 20
TPSA 303.30 Ų
Rotatable bonds 19
Aromatic rings 4 / 6
Heavy atoms 56
Fraction sp³ C 0.65
Formula C₃₄H₅₂N₁₄O₈

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 -2.49
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 784.9
  • LogP ≤ 5 -2.49
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 303.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCCCNC(=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/C34H52N14O8/c1-45(13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47)11-5-7-21(49)37-9-3-4-10-38-22(50)8-6-12-46(2)14-20-26(52)28(54)34(56-20)48-18-44-24-30(36)40-16-42-32(24)48/h15-20,25-28,33-34,51-54H,3-14H2,1-2H3,(H,37,49)(H,38,50)(H2,35,39,41)(H2,36,40,42)/t19-,20-,25-,26-,27-,28-,33-,34-/m1/s1
InChIKey 
LGCCXHCMWIJPHX-DXWBXROUSA-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)