Lead Ranking Results
- 1. Rank
ZINC
ID
Name
Grid
Score
Number
of
Hydrogen
Bonds
(with
ligands)
Number
of
Hydrogen
Bonds
(without
ligands)
Residues
Forming
H-‐Bonds
1
63871153
5-‐[2-‐({[2-‐(2-‐naphthyl)pyrimidin-‐5-‐
yl]methyl}amino)ethyl]-‐2,4-‐dihydro-‐3H-‐
1,2,4-‐triazol-‐3-‐one
-‐63.532
2
2
• N3
-‐
CYS
180.AO
• N2
–
TYR
257.A
OH
2
95451592
1-‐(2-‐imidazol-‐1-‐ylethyl)-‐3-‐[2-‐(4,5,6,7-‐
tetrahydro-‐1,3-‐benzothiazol-‐2-‐
yl)ethyl]urea
-‐62.4092
4
2
• N2
-‐
ASN
16.AO
• N3-‐CYS
180.AO
3
6567006
(4-‐amino-‐3-‐cyano-‐2-‐oxo-‐pent-‐3-‐enyl)
-‐60.5779
3
2
• O3
–
SER
202.A
OG
• N3
–
TYR
257.A
OH
4
72257287
3-‐(1,3-‐benzodioxol-‐5-‐yl)-‐N-‐[(2S)-‐3-‐
(dimethylamino)-‐2-‐hydroxy-‐
propyl]propanamide
-‐60.341
5
4
• N1
–
SER
202.AO
• O4
–
CYS
180.AO
• O1
–
SER
202.A
OG
• O4
–
TYR
239.A
OH
5
72469116
(4R)-‐4-‐[[(2-‐amino-‐6,7,8,9-‐tetrahydro-‐5H-‐
pyrimido[4,5-‐d]azepin-‐4-‐
yl)amino]methyl]-‐1-‐(2-‐methoxyethyl)p
-‐60.151131
1
1
• N6
–
GLU
192.OE2
6
5307132
(4-‐amino-‐3-‐cyano-‐2-‐oxo-‐pent-‐3-‐enyl)
-‐60.088966
3
1
• O3
–
SER
202.A
OG
7
71796345
N'-‐(3-‐cyano-‐4-‐fluoro-‐phenyl)-‐N-‐[2-‐(2-‐
pyridylamino)ethyl]oxamide
-‐59.3347
4
4
• N1
–
ASN
205.OD1
• N2
-‐
TYR
239.A
OH
• O1
–
SER
202.A
OG
• O2
–
TYR
257.A
OH
8
89305929
(2S)-‐2-‐[[(2R,3S)-‐2-‐(1-‐ethylpyrazol-‐4-‐
yl)tetrahydrofuran-‐3-‐yl]methylamino]-‐N-‐
(3-‐methylisoxazol-‐5-‐yl)p
-‐59.1716
3
2
• N4
–
TYR
239.
AO
• O2
–
THR
184.A
N
9
65382952
(3aR,6aR)-‐2-‐cyclopentyl-‐N-‐[2-‐(5-‐ethyl-‐
1,2,4-‐oxadiazol-‐3-‐
yl)ethyl]hexahydropyrrolo[3,4-‐c]pyrrole-‐
3a(1H)-‐carboxamide
-‐59.009171
2
1
• N1
–
TYR
257.A
OH
10
12657737
8-‐((6-‐aminohexyl)amino)-‐3,7-‐dimethyl-‐
1H-‐purine-‐2,6(3H,7H)-‐dione
-‐58.6628
3
3
• N5
–
ASN
181.A
OD1
• O1
–
CYS
186.A
SG
• O2
–
SER
213.A
OG
- 2.
Rank
ZINC
ID
Name
Grid
Score
Number
of
Hydrogen
Bonds
(with
ligands)
Number
of
Hydrogen
Bonds
(without
ligands)
Residues
Forming
H-‐Bonds
11
40768998
N-‐(2-‐imidazol-‐1-‐ylethyl)-‐3-‐indazol-‐1-‐yl-‐
propanamide
-‐58.642357
2
1
• N3
–
CYS
180.AO
12
58265151
3-‐(cyclopropanecarbonylamino)-‐N-‐[1-‐(2-‐
dimethylaminoethyl)pyrazol-‐4-‐
yl]benzamide
-‐58.227974
1
0
−
13
84735808
1-‐[(3S,4R)-‐3-‐ethyl-‐4-‐morpholino-‐
pyrrolidin-‐1-‐yl]-‐4-‐(1,2,4-‐triazol-‐1-‐
yl)butan-‐1-‐one
-‐57.9883
3
3
• O2
–
THR
184.AN
• N4
–
SER
202.A
OG
• O1
–
SER
213.A
OG
14
77393266
1-‐(2-‐aminoethyl)-‐N-‐[3-‐(2-‐methyl-‐1H-‐
imidazol-‐1-‐yl)propyl]-‐1H-‐1,2,3-‐triazole-‐4-‐
carboxamide
-‐57.7091
2
2
• N1
–
GLU
192.A
OE2
• N7
–
ASN
181.A
OD1
15
70655728
1-‐(3,4-‐difluorobenzoyl)-‐N-‐(3-‐imidazol-‐1-‐
ylpropyl)azetidine-‐3-‐carboxamide
-‐57.637276
1
1
• N2
CYS
–
180.AO
16
9047956
N~2~-‐(2-‐chloro-‐7H-‐purin-‐6-‐yl)-‐N-‐[3-‐
(dimethylamino)propyl]glycinamide
-‐57.5802
2
2
• N1
–
CYS
180.
A
O
• N6
–
TYR
257.A
OH
17
72246796
N-‐[1-‐(2-‐dimethylaminoethyl)pyrazol-‐4-‐
yl]-‐5-‐(p-‐tolyl)isoxazole-‐3-‐carboxamide
-‐57.5504
1
1
• O2
–
TYR
257.A
OH
18
24887199
1-‐(4,6-‐dimethylpyrimidin-‐2-‐yl)-‐N-‐(3-‐
imidazol-‐1-‐ylpropyl)piperidin-‐4-‐amine
-‐57.5483
3
2
• N4
–
GLU
192.A
OE2
• N6
–
ASP
332.A
OD2.C
19
72469116
(4R)-‐4-‐[[(2-‐amino-‐6,7,8,9-‐tetrahydro-‐5H-‐
pyrimido[4,5-‐d]azepin-‐4-‐
yl)amino]methyl]-‐1-‐(2-‐methoxyethyl)p
-‐57.5303
2
2
• N6
–
GLU
192.A
OE2
• O1
–
CYS
238.A
N
20
58299870
(2S)-‐1-‐[[(6R)-‐2-‐methyl-‐4,5,6,7-‐
tetrahydropyrazolo[1,5-‐a]pyrimidin-‐6-‐
yl]methylamino]-‐3-‐phenoxy-‐propan
-‐57.4855
3
3
• N2
–
SER
202.A
O
• N4
–
ARG
14.A
O
• O2
–
LYS
135.A
NZ
![Rank
ZINC
ID
Name
Grid
Score
Number
of
Hydrogen
Bonds
(with
ligands)
Number
of
Hydrogen
Bonds
(without
ligands)
Residues
Forming
H-‐Bonds
1
63871153
5-‐[2-‐({[2-‐(2-‐naphthyl)pyrimidin-‐5-‐
yl]methyl}amino)ethyl]-‐2,4-‐dihydro-‐3H-‐
1,2,4-‐triazol-‐3-‐one
-‐63.532
2
2
• N3
-‐
CYS
180.AO
• N2
–
TYR
257.A
OH
2
95451592
1-‐(2-‐imidazol-‐1-‐ylethyl)-‐3-‐[2-‐(4,5,6,7-‐
tetrahydro-‐1,3-‐benzothiazol-‐2-‐
yl)ethyl]urea
-‐62.4092
4
2
• N2
-‐
ASN
16.AO
• N3-‐CYS
180.AO
3
6567006
(4-‐amino-‐3-‐cyano-‐2-‐oxo-‐pent-‐3-‐enyl)
-‐60.5779
3
2
• O3
–
SER
202.A
OG
• N3
–
TYR
257.A
OH
4
72257287
3-‐(1,3-‐benzodioxol-‐5-‐yl)-‐N-‐[(2S)-‐3-‐
(dimethylamino)-‐2-‐hydroxy-‐
propyl]propanamide
-‐60.341
5
4
• N1
–
SER
202.AO
• O4
–
CYS
180.AO
• O1
–
SER
202.A
OG
• O4
–
TYR
239.A
OH
5
72469116
(4R)-‐4-‐[[(2-‐amino-‐6,7,8,9-‐tetrahydro-‐5H-‐
pyrimido[4,5-‐d]azepin-‐4-‐
yl)amino]methyl]-‐1-‐(2-‐methoxyethyl)p
-‐60.151131
1
1
• N6
–
GLU
192.OE2
6
5307132
(4-‐amino-‐3-‐cyano-‐2-‐oxo-‐pent-‐3-‐enyl)
-‐60.088966
3
1
• O3
–
SER
202.A
OG
7
71796345
N'-‐(3-‐cyano-‐4-‐fluoro-‐phenyl)-‐N-‐[2-‐(2-‐
pyridylamino)ethyl]oxamide
-‐59.3347
4
4
• N1
–
ASN
205.OD1
• N2
-‐
TYR
239.A
OH
• O1
–
SER
202.A
OG
• O2
–
TYR
257.A
OH
8
89305929
(2S)-‐2-‐[[(2R,3S)-‐2-‐(1-‐ethylpyrazol-‐4-‐
yl)tetrahydrofuran-‐3-‐yl]methylamino]-‐N-‐
(3-‐methylisoxazol-‐5-‐yl)p
-‐59.1716
3
2
• N4
–
TYR
239.
AO
• O2
–
THR
184.A
N
9
65382952
(3aR,6aR)-‐2-‐cyclopentyl-‐N-‐[2-‐(5-‐ethyl-‐
1,2,4-‐oxadiazol-‐3-‐
yl)ethyl]hexahydropyrrolo[3,4-‐c]pyrrole-‐
3a(1H)-‐carboxamide
-‐59.009171
2
1
• N1
–
TYR
257.A
OH
10
12657737
8-‐((6-‐aminohexyl)amino)-‐3,7-‐dimethyl-‐
1H-‐purine-‐2,6(3H,7H)-‐dione
-‐58.6628
3
3
• N5
–
ASN
181.A
OD1
• O1
–
CYS
186.A
SG
• O2
–
SER
213.A
OG](https://image.slidesharecdn.com/614db6c3-3adb-4e85-82cc-cb90adf2d90f-160729121801/85/Lead-Ranking-Results-1-320.jpg)
![Rank
ZINC
ID
Name
Grid
Score
Number
of
Hydrogen
Bonds
(with
ligands)
Number
of
Hydrogen
Bonds
(without
ligands)
Residues
Forming
H-‐Bonds
11
40768998
N-‐(2-‐imidazol-‐1-‐ylethyl)-‐3-‐indazol-‐1-‐yl-‐
propanamide
-‐58.642357
2
1
• N3
–
CYS
180.AO
12
58265151
3-‐(cyclopropanecarbonylamino)-‐N-‐[1-‐(2-‐
dimethylaminoethyl)pyrazol-‐4-‐
yl]benzamide
-‐58.227974
1
0
−
13
84735808
1-‐[(3S,4R)-‐3-‐ethyl-‐4-‐morpholino-‐
pyrrolidin-‐1-‐yl]-‐4-‐(1,2,4-‐triazol-‐1-‐
yl)butan-‐1-‐one
-‐57.9883
3
3
• O2
–
THR
184.AN
• N4
–
SER
202.A
OG
• O1
–
SER
213.A
OG
14
77393266
1-‐(2-‐aminoethyl)-‐N-‐[3-‐(2-‐methyl-‐1H-‐
imidazol-‐1-‐yl)propyl]-‐1H-‐1,2,3-‐triazole-‐4-‐
carboxamide
-‐57.7091
2
2
• N1
–
GLU
192.A
OE2
• N7
–
ASN
181.A
OD1
15
70655728
1-‐(3,4-‐difluorobenzoyl)-‐N-‐(3-‐imidazol-‐1-‐
ylpropyl)azetidine-‐3-‐carboxamide
-‐57.637276
1
1
• N2
CYS
–
180.AO
16
9047956
N~2~-‐(2-‐chloro-‐7H-‐purin-‐6-‐yl)-‐N-‐[3-‐
(dimethylamino)propyl]glycinamide
-‐57.5802
2
2
• N1
–
CYS
180.
A
O
• N6
–
TYR
257.A
OH
17
72246796
N-‐[1-‐(2-‐dimethylaminoethyl)pyrazol-‐4-‐
yl]-‐5-‐(p-‐tolyl)isoxazole-‐3-‐carboxamide
-‐57.5504
1
1
• O2
–
TYR
257.A
OH
18
24887199
1-‐(4,6-‐dimethylpyrimidin-‐2-‐yl)-‐N-‐(3-‐
imidazol-‐1-‐ylpropyl)piperidin-‐4-‐amine
-‐57.5483
3
2
• N4
–
GLU
192.A
OE2
• N6
–
ASP
332.A
OD2.C
19
72469116
(4R)-‐4-‐[[(2-‐amino-‐6,7,8,9-‐tetrahydro-‐5H-‐
pyrimido[4,5-‐d]azepin-‐4-‐
yl)amino]methyl]-‐1-‐(2-‐methoxyethyl)p
-‐57.5303
2
2
• N6
–
GLU
192.A
OE2
• O1
–
CYS
238.A
N
20
58299870
(2S)-‐1-‐[[(6R)-‐2-‐methyl-‐4,5,6,7-‐
tetrahydropyrazolo[1,5-‐a]pyrimidin-‐6-‐
yl]methylamino]-‐3-‐phenoxy-‐propan
-‐57.4855
3
3
• N2
–
SER
202.A
O
• N4
–
ARG
14.A
O
• O2
–
LYS
135.A
NZ](data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7)