Submission Details

BAR-COM-21d20d65
Molecule(s):
NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1

NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2

C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3

O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4

O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

3-aminopyridine-like Check Availability on Manifold View
Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5

Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

3-aminopyridine-like Check Availability on Manifold View
CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-6

CCC[C@](C)(O)CCc1cccc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7

N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

3-aminopyridine-like Check Availability on Manifold View
CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8

CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

3-aminopyridine-like Check Availability on Manifold View
NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9

NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

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

R-group enumeration on 3 position to displace unfavorable hydration center

Other Notes:

Watermap+glide. Poses are available- https://drive.google.com/drive/folders/1h-2u-tgSUvPn5tIbdC7QIb0m5vOqXbxp?usp=sharing

Inspired By:
Discussion:

Contributor: Bart Lenselink, compchemist - Sun, 22 Mar 2020 12:50:33 +0000