Submission Details

DAR-DIA-093892e4
Molecule(s):
CN(C)c1ccc(N(Cc2cccc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-1

CN(C)c1ccc(N(Cc2cccc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-2

CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

DAR-DIA-093892e4-3

COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

3-aminopyridine-like Check Availability on Manifold View
COc1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)cc(C2CC2)c1

DAR-DIA-093892e4-4

COc1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)cc(C2CC2)c1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5

CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-6

CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7

CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-8

CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-9

CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-10

CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11

O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12

O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

From X-ray structure chloro atom of ALP-POS-6d04362c-2 is not pointing into expected buried S2 pocket but towards S4 where there is more space. Designs are aimed at better targeting S2 and deeper probing of S4 using SeeSAR for docking.

Inspired By:
Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 14 Dec 2020 00:58:30 +0000