Study : T0694
(models@predictioncenter.org)
Best Complexes after Comparative Docking:
Download: Best Ligands after Comparative Docking
Ligand Type Selected for this Study : Small Molecules; Peptides; Sugar; Nucleic Acid; Ions.
Number of Ligands Found in Study: 162
(Click on Model to display complexes with selected ligand(s))
based on
1LL7
Atome Sc:
92.81
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
RM8_A_3
3RM8
C3_S1
-4.4
-
Raw
2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
CFF_A_2
3G6M
C3_S1
-3.7
-
Raw
CAFFEINE
RME_A_4
3RME
C3_S1
-3.4
-
Raw
N-ETHYL-2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-3-CARBOXAMIDE
SUGAR_N_2
1LG1
C3_S1
-3.2
-
Raw
SUGAR (2-MER)
613_A_3
3RM9
C3_S1
-3.2
-
Raw
4-(4-CHLOROPHENYL)PIPERAZINE-1-CARBOXIMIDAMIDE
3RM_A_3
3RM4
C3_S1
-3.1
-
Raw
5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
based on
3G6M
Atome Sc:
92.90
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
RM8_A_3
3RM8
C3_S1
-4.1
-
Raw
2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
CFF_A_2
3G6M
C3_S1
-3.9
-
Raw
CAFFEINE
3RM_A_3
3RM4
C3_S1
-3.6
-
Raw
5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
CFF_A_3
3G6M
C3_S1
-3.1
-
Raw
CAFFEINE
based on
1ITX
Atome Sc:
92.82
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
CFF_A_2
3G6M
C3_S1
-4.0
-
Raw
CAFFEINE
RM8_A_3
3RM8
C3_S1
-3.9
-
Raw
2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
RME_A_4
3RME
C3_S1
-3.3
-
Raw
N-ETHYL-2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-3-CARBOXAMIDE
3RM_A_3
3RM4
C3_S1
-3.2
-
Raw
5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
based on
3BXW
Atome Sc:
92.54
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
3RM_A_3
3RM4
C3_S1
-4.4
-
Raw
5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
RM8_A_3
3RM8
C3_S1
-4.1
-
Raw
2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
based on
3CZ8
Atome Sc:
96.62
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
RAG_A_6
1WB0
C3_S1
-3.2
-
Raw
ARGIFIN