Ligand profile

CHEMBL1939712

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00571 — Met repressor

Via homolog UniProt C3SIU2 Formula C₃₈H₅₄N₁₆O₈
pchembl 7.21 ~61.7 nM
Mol. weight 862.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1939712
UniProt (similar protein)
C3SIU2
pchembl
7.210 (~61.7 nM)
Target protein
KP13_00571

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 862.95 Da
LogP (Crippen) -3.70
H-bond donors 10
H-bond acceptors 22
TPSA 355.34 Ų
Rotatable bonds 18
Aromatic rings 5 / 7
Heavy atoms 62
Fraction sp³ C 0.53
Formula C₃₈H₅₄N₁₆O₈

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 -3.70
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 863.0
  • LogP ≤ 5 -3.70
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • 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)NCc1ccc(CNC(=O)[C@@H](N)CCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C38H54N16O8/c1-51(13-23-27(55)29(57)37(61-23)53-17-49-25-31(41)45-15-47-33(25)53)9-7-21(39)35(59)43-11-19-3-5-20(6-4-19)12-44-36(60)22(40)8-10-52(2)14-24-28(56)30(58)38(62-24)54-18-50-26-32(42)46-16-48-34(26)54/h3-6,15-18,21-24,27-30,37-38,55-58H,7-14,39-40H2,1-2H3,(H,43,59)(H,44,60)(H2,41,45,47)(H2,42,46,48)/t21-,22-,23+,24+,27+,28+,29+,30+,37+,38+/m0/s1
InChIKey 
WTGSTDTXFPUWFR-NMWQYKIOSA-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)