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:92.81Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RM8_A_33RM8C3_S1-4.4-Raw2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
CFF_A_23G6MC3_S1-3.7-RawCAFFEINE
RME_A_43RMEC3_S1-3.4-RawN-ETHYL-2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-3-CARBOXAMIDE
SUGAR_N_21LG1C3_S1-3.2-RawSUGAR (2-MER)
613_A_33RM9C3_S1-3.2-Raw4-(4-CHLOROPHENYL)PIPERAZINE-1-CARBOXIMIDAMIDE
3RM_A_33RM4C3_S1-3.1-Raw5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE

based on 3G6M Atome Sc:92.90Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RM8_A_33RM8C3_S1-4.1-Raw2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
CFF_A_23G6MC3_S1-3.9-RawCAFFEINE
3RM_A_33RM4C3_S1-3.6-Raw5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
CFF_A_33G6MC3_S1-3.1-RawCAFFEINE

based on 1ITX Atome Sc:92.82Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
CFF_A_23G6MC3_S1-4.0-RawCAFFEINE
RM8_A_33RM8C3_S1-3.9-Raw2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE
RME_A_43RMEC3_S1-3.3-RawN-ETHYL-2-(4-METHYLPIPERAZIN-1-YL)PYRIDINE-3-CARBOXAMIDE
3RM_A_33RM4C3_S1-3.2-Raw5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE

based on 3BXW Atome Sc:92.54Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
3RM_A_33RM4C3_S1-4.4-Raw5-{4-[2-(4-BROMOPHENOXY)ETHYL]PIPERAZIN-1-YL}-4H-1,2,4-TRIAZOL-3-AMINE
RM8_A_33RM8C3_S1-4.1-Raw2-METHYL-3-{[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]METHYL}-1H-INDOLE

based on 3CZ8 Atome Sc:96.62Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RAG_A_61WB0C3_S1-3.2-RawARGIFIN