Submission Details

WIL-UNI-5578df48
Molecule(s):
O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

WIL-UNI-5578df48-1

O=C(Nc1cccnc1)N(c1ccccc1)c1ccc(F)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2

O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3

O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4

CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

3-aminopyridine-like Check Availability on Manifold View
COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5

COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6

O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-7

O=C(Nc1ccccc1)N(c1ccc(F)cc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8

O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

WIL-UNI-5578df48-9

O=C(Nc1ccccc1)Nc1cnccc1Sc1ccc(Cl)cc1

3-aminopyridine-like Check Availability on Manifold View
CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

WIL-UNI-5578df48-10

CNC(=O)Nc1ccncc1NC(=O)Nc1ccccc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11

O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

WIL-UNI-5578df48-12

O=C(Nc1ccccc1)Nc1cnccc1NC(=O)C(F)(F)F

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13

O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

3-aminopyridine-like Check Availability on Manifold View
N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14

N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

3-aminopyridine-like Check Availability on Manifold View
NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-15

NC(=O)NC(=O)Cc1ccc(NC(=O)Nc2cccnc2)cc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16

O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17

O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O

WIL-UNI-5578df48-18

Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19

CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

WIL-UNI-5578df48-20

O=C(Nc1cccnc1)Nc1cccc(C2C=CC(=O)O2)c1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21

CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22

COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23

NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24

O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

3-aminopyridine-like Check Availability on Manifold View
CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25

CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26

O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

3-aminopyridine-like Check Availability on Manifold View
NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-27

NC1=NC(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

3-aminopyridine-like Check Availability on Manifold View
NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28

NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

WIL-UNI-5578df48-29

NC1=[SH]C(Cc2cccc(NC(=O)Nc3cccnc3)c2)C(=O)N1

3-aminopyridine-like Check Availability on Manifold View
O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30

O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-31

CC(C)(C#N)c1cc(CC(=O)NC(N)=O)cc(NC(=O)Nc2cccnc2)c1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C#N)c1cc(NC(=O)Nc2cccnc2)ccc1CC(=O)NC(N)=O

WIL-UNI-5578df48-32

CC(C)(C#N)c1cc(NC(=O)Nc2cccnc2)ccc1CC(=O)NC(N)=O

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

WIL-UNI-5578df48-33

CC(C)(C#N)c1cccc(N(C(=O)Nc2cccnc2)c2ccc(F)cc2)c1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1

WIL-UNI-5578df48-34

CC(C)(C)OC(=O)N(C(=O)N(c1ccccc1)c1ccc(F)cc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)c(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-35

CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)c(C(C)(C)C#N)c1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

WIL-UNI-5578df48-36

CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CC(=O)NC(N)=O)cc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CCNC(=N)N)cc1)c1cccnc1

WIL-UNI-5578df48-37

CC(C)(C)OC(=O)N(C(=O)Nc1ccc(CCNC(=N)N)cc1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38

CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

3-aminopyridine-like Check Availability on Manifold View
COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39

COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

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

https://discuss.postera.ai/t/custom-docking-protocol-combining-crem-and-autodock-vina/1787

Inspired By:
Discussion:

Contributor: Will Poole, Uni of Southampton - Fri, 26 Jun 2020 14:20:42 +0000