Submission Details

MED-UNK-e6e8ef8a
Molecule(s):
C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1

C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2

O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3

C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

3-aminopyridine-like Check Availability on Manifold View
C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4

C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5

O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6

CC1(CC(=O)Nc2cccnc2)CCCCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7

O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

3-aminopyridine-like Check Availability on Manifold View
O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

MED-UNK-e6e8ef8a-8

O=C(CC1CCCCC1)Nc1cccnc1-c1cc2ccccc2o1

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

Modifications of x0678 Docked using GOLD estimate for ligand efficiency = GoldPLP score divided by mol_wt. all similar to x0678 docking pose similar to x0678, except one or two where new H-bonds are picked up. pdb of representative attached.

Inspired By:
Download PDB File
Discussion:

Contributor: medchemist888 - Thu, 23 Apr 2020 16:25:41 +0000