Ligand profile

CHEMBL1939718

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₂H₆₃N₁₇O₉
pchembl 6.96 ~109.6 nM
Mol. weight 950.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939718
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 950.08 Da
LogP (Crippen) -1.81
H-bond donors 8
H-bond acceptors 24
TPSA 343.24 Ų
Rotatable bonds 21
Aromatic rings 5 / 8
Heavy atoms 68
Fraction sp³ C 0.67
Formula C₄₂H₆₃N₁₇O₉

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 343.2
  • −1 ≤ LogP ≤ 5 -1.81
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 950.1
  • LogP ≤ 5 -1.81
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 343.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCOC1CCCCCc2c1nnn2CCNC(=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/C42H63N17O9/c1-55(18-26-33(62)35(64)41(67-26)57-22-51-31-37(43)47-20-49-39(31)57)14-6-10-28(60)45-12-16-59-24-8-4-3-5-9-25(30(24)53-54-59)66-17-13-46-29(61)11-7-15-56(2)19-27-34(63)36(65)42(68-27)58-23-52-32-38(44)48-21-50-40(32)58/h20-23,25-27,33-36,41-42,62-65H,3-19H2,1-2H3,(H,45,60)(H,46,61)(H2,43,47,49)(H2,44,48,50)/t25?,26-,27-,33-,34-,35-,36-,41-,42-/m1/s1
InChIKey 
BHXTUNAYZWRUNW-ZACKKUECSA-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)