Ligand profile

CHEMBL1939719

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₄H₆₇N₁₇O₉
pchembl 7.12 ~75.9 nM
Mol. weight 978.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939719
UniProt (similar protein)
C3SIU2
pchembl
7.120 (~75.9 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 978.13 Da
LogP (Crippen) -1.03
H-bond donors 8
H-bond acceptors 24
TPSA 343.24 Ų
Rotatable bonds 23
Aromatic rings 5 / 8
Heavy atoms 70
Fraction sp³ C 0.68
Formula C₄₄H₆₇N₁₇O₉

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 -1.03
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 978.1
  • LogP ≤ 5 -1.03
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 23
  • TPSA ≤ 140 Ų 343.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)NCCCCn1nnc2c1CCCCCC2OCCNC(=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/C44H67N17O9/c1-57(20-28-35(64)37(66)43(69-28)59-24-53-33-39(45)49-22-51-41(33)59)16-8-12-30(62)47-14-6-7-18-61-26-10-4-3-5-11-27(32(26)55-56-61)68-19-15-48-31(63)13-9-17-58(2)21-29-36(65)38(67)44(70-29)60-25-54-34-40(46)50-23-52-42(34)60/h22-25,27-29,35-38,43-44,64-67H,3-21H2,1-2H3,(H,47,62)(H,48,63)(H2,45,49,51)(H2,46,50,52)/t27?,28-,29-,35-,36-,37-,38-,43-,44-/m1/s1
InChIKey 
ROWSUWMWDMPTSB-SJPUVACQSA-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)