GL1X · GenesisL1 explorer

Ligand · Q6E

Q6E · (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl) pyridin-2-yl]cyclohexane-1-carboxamide

Q6E, (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl) pyridin-2-yl]cyclohexane-1-carboxamide (C22 H28 Cl N5 O2, 429.9 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1…

Component
Q6E
Formula
C22 H28 Cl N5 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

Q6E in 2 structures; the first of them:

  • 6Z45 · CDK9-Cyclin-T1 complex bound by compound 24 · Q6E A401 · binds ALA23, ILE25, VAL33, LYS35, ALA46, LYS48, VAL79, PHE103 and 11 more
  • 6Z45 · CDK9-cyclin-T1 complex bound by compound 24 · Q6E A401 · binds ILE25, VAL33, LYS35, ALA46, VAL79, PHE103, ASP104, PHE105 and 8 more

Residues it binds most

ALA 2, ASP 2, PHE 2, VAL 2, LYS 2, ASN 2, CYS 2, GLU 2, HIS 2, ILE 2 (residue and the binding sites it lines).

Found with

  • PO4 · Phosphate ion
  • TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol

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