Ligand profile

CHEMBL1939708

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₆H₅₀N₁₆O₈
pchembl 6.96 ~109.6 nM
Mol. weight 834.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939708
UniProt (similar protein)
C3SIU2
pchembl
6.960 (~109.6 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 834.90 Da
LogP (Crippen) -5.39
H-bond donors 10
H-bond acceptors 22
TPSA 355.34 Ų
Rotatable bonds 16
Aromatic rings 4 / 6
Heavy atoms 60
Fraction sp³ C 0.56
Formula C₃₆H₅₀N₁₆O₈

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 355.3
  • −1 ≤ LogP ≤ 5 -5.39
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 834.9
  • LogP ≤ 5 -5.39
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 355.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC[C@H](N)C(=O)NCC#CC#CCNC(=O)[C@@H](N)CCN(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/C36H50N16O8/c1-49(13-21-25(53)27(55)35(59-21)51-17-47-23-29(39)43-15-45-31(23)51)11-7-19(37)33(57)41-9-5-3-4-6-10-42-34(58)20(38)8-12-50(2)14-22-26(54)28(56)36(60-22)52-18-48-24-30(40)44-16-46-32(24)52/h15-22,25-28,35-36,53-56H,7-14,37-38H2,1-2H3,(H,41,57)(H,42,58)(H2,39,43,45)(H2,40,44,46)/t19-,20-,21+,22+,25+,26+,27+,28+,35+,36+/m0/s1
InChIKey 
BODMQLYPHFJVEV-CFHXMYHJSA-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)