Ligand profile

CHEMBL1939709

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₄₄H₅₈N₁₆O₈
pchembl 7.12 ~75.9 nM
Mol. weight 939.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939709
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 939.05 Da
LogP (Crippen) -2.03
H-bond donors 10
H-bond acceptors 22
TPSA 355.34 Ų
Rotatable bonds 19
Aromatic rings 6 / 8
Heavy atoms 68
Fraction sp³ C 0.45
Formula C₄₄H₅₈N₁₆O₈

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 -2.03
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 939.1
  • LogP ≤ 5 -2.03
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • 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)NCc1cccc(-c2cccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C44H58N16O8/c1-57(17-29-33(61)35(63)43(67-29)59-21-55-31-37(47)51-19-53-39(31)59)11-9-27(45)41(65)49-15-23-5-3-7-25(13-23)26-8-4-6-24(14-26)16-50-42(66)28(46)10-12-58(2)18-30-34(62)36(64)44(68-30)60-22-56-32-38(48)52-20-54-40(32)60/h3-8,13-14,19-22,27-30,33-36,43-44,61-64H,9-12,15-18,45-46H2,1-2H3,(H,49,65)(H,50,66)(H2,47,51,53)(H2,48,52,54)/t27-,28-,29+,30+,33+,34+,35+,36+,43+,44+/m0/s1
InChIKey 
NYVOEAIEBLJHAC-GOGOWKJJSA-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)