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Receptor
PDB id Resolution Class Description Source Keywords
4ZSD 1.45 Å EC: 5.2.1.8 HUMAN CYCLOPHILIN D COMPLEXED WITH AN INHIBITOR AT ROOM TEMP HOMO SAPIENS ISOMERASE INHIBITOR COMPLEX ISOMERASE
Ref.: COMBINING `DRY' CO-CRYSTALLIZATION AND IN SITU DIFF TO FACILITATE LIGAND SCREENING BY X-RAY CRYSTALLOGR ACTA CRYSTALLOGR.,SECT.D V. 71 1777 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7I6 A:301;
Valid;
none;
submit data
472.666 C24 H32 N4 O2 S2 CSCC[...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZSD 1.45 Å EC: 5.2.1.8 HUMAN CYCLOPHILIN D COMPLEXED WITH AN INHIBITOR AT ROOM TEMP HOMO SAPIENS ISOMERASE INHIBITOR COMPLEX ISOMERASE
Ref.: COMBINING `DRY' CO-CRYSTALLIZATION AND IN SITU DIFF TO FACILITATE LIGAND SCREENING BY X-RAY CRYSTALLOGR ACTA CRYSTALLOGR.,SECT.D V. 71 1777 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
2 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
3 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
50% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5NOR - 93Q C6 H8 N2 Cc1cccnc1N
2 5T9W Kd = 2600 nM 78E C30 H42 N4 O6 CC(C)[C@H]....
3 5NOV - 93B C4 H8 N2 S C1CNC(=S)N....
4 5NOS - 92Z C5 H6 N2 O C1C=C(C(=O....
5 4DGB - PRO GLY PRO LEU PRO ALA n/a n/a
6 1W8L Ki = 320 mM 1P3 C8 H15 N O C[C@@H]1CC....
7 5T9U Kd = 25 nM 7HG C34 H50 N4 O8 C[C@H]1[C@....
8 1AWV - HIS VAL GLY PRO ILE ALA n/a n/a
9 5TA2 Kd = 11 nM 78X C36 H48 N4 O7 C[C@@H]1c2....
10 5NOT - 938 C4 H4 Cl N3 c1c(c(ncn1....
11 5T9Z Kd = 64 nM 78R C35 H46 N4 O7 C[C@@H]1[C....
12 5NOX - L97 C5 H5 Cl N2 c1cc(c(nc1....
13 5CYH - GLY PRO n/a n/a
14 2CYH - ALA PRO n/a n/a
15 1AWU - HIS VAL GLY PRO ILE ALA n/a n/a
16 1VBT - ALA ALT PRO PHE NIT n/a n/a
17 5TA4 Kd = 24 nM 838 C30 H44 N4 O6 C[C@@H]1c2....
18 5NOY - 93K C7 H9 N3 O c1cc(c(cc1....
19 1YND ic50 = 6.9 nM SFA C60 H91 N5 O13 CC[C@H]1C[....
20 5NOZ - L99 C7 H10 N4 O c1cc(c(cc1....
21 3CYH - SER PRO n/a n/a
22 1NMK ic50 = 5.7 nM SFM C39 H56 N4 O10 C[C@H]1[C@....
23 5NOW - L89 C5 H7 N3 c1cncc(c1N....
24 4CYH - HIS PRO n/a n/a
25 1RMH - SIN ALA ALA PRO PHE NIT n/a n/a
26 1AWR - HIS ALA GLY PRO ILE ALA n/a n/a
27 1AWQ - HIS ALA GLY PRO ILE ALA n/a n/a
28 5LUD - 76X C5 H7 N3 c1cc(c(nc1....
29 1VBS - ALA DAL PRO PHE NIT n/a n/a
30 5NOQ - 93E C5 H5 Cl N2 c1cc(c(nc1....
31 1W8M Ki = 25 mM E1P C9 H15 N O3 CCOC(=O)C(....
32 5NOU - L60 C4 H8 N2 O C1CNC(=O)N....
33 5YBA Kd = 16.81 uM GLU TYR GLY PRO LYS TRP ASN LYS n/a n/a
34 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
35 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
37 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
38 1E8K - ALA PRO n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7I6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7I6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZSD; Ligand: 7I6; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 4zsd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL None
2 2BOS GLA GAL GLC None
3 5O0Z 9GB None
4 4ZVC BEZ 1.5873
5 6ACS CIT 1.82927
6 4MZU TYD 2.43902
7 1VA6 P2S 2.43902
8 1VA6 ADP 2.43902
9 1RSG FAD 3.04878
10 2RCU BUJ 3.04878
11 5CPZ SIA SIA GAL NGA GAL 3.04878
12 1GPM AMP 3.65854
13 5M67 3D1 3.65854
14 5M67 NAD 3.65854
15 4Z24 FAD 3.65854
16 1RJW ETF 3.65854
17 4WVW SLT 4.16667
18 1NAA ABL 4.26829
19 1NAA 6FA 4.26829
20 3HAV ATP 4.26829
21 3C3D FO1 4.87805
22 5TPV TYD 5.88235
23 5GLT BGC GAL NAG GAL 6.09756
24 2IU8 PLM 6.14973
25 3QRC SCR 6.36943
26 2CXG GLC GLC 6.70732
27 2QL9 CIT 7.31707
28 3NZ1 3NY 7.31707
29 2VQ5 HBA 7.92683
30 4K55 H6P 8.06452
31 5T85 44G 8.53659
32 4F4P 0SB 8.53659
33 1COY FAD 9.14634
34 4YRY FAD 9.14634
35 4CJN QNZ 9.7561
36 3ZXE PGZ 10.5263
37 1PVS 7HP 10.9756
38 3OND ADN 12.1951
39 3OND NAD 12.1951
40 1T27 PCW 15.2439
41 4RYV ZEA 16.7742
42 2J73 GLC GLC GLC GLC 18.4466
43 4M1U A2G MBG 20
44 5TPU TYD 25.1799
45 3WUD GLC GAL 31.6176
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