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 21 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 (37)
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 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
34 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
35 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
37 1E8K - ALA PRO n/a n/a
50% Homology Family (37)
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 4ZSD - 7I6 C24 H32 N4 O2 S2 CSCC[C@@H]....
34 4XNC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
35 4ZSC - EA4 C12 H17 N3 O3 CCOC(=O)CN....
36 1VDN - ACE ALA ALA PRO ALA MCM n/a n/a
37 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: 19
This union binding pocket(no: 1) in the query (biounit: 4zsd.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL 0.0003824 0.49975 None
2 2BOS GLA GAL GLC 0.0004464 0.49538 None
3 1N4W FAD 0.0111 0.427 2.43902
4 2RCU BUJ 0.0403 0.40515 3.04878
5 5CPZ SIA SIA GAL NGA GAL 0.01536 0.40316 3.04878
6 5M67 3D1 0.03045 0.40919 3.65854
7 1GPM AMP 0.02201 0.40097 3.65854
8 4WVW SLT 0.005469 0.43119 4.16667
9 3HAV ATP 0.01665 0.40773 4.26829
10 3NZ1 3NY 0.0179 0.41134 7.31707
11 4K55 H6P 0.02872 0.40501 8.06452
12 4F4P 0SB 0.04827 0.40311 8.53659
13 1COY FAD 0.01218 0.42321 9.14634
14 4CJN QNZ 0.02404 0.4004 9.7561
15 1PVS 7HP 0.003247 0.40476 10.9756
16 3OND ADN 0.03413 0.40594 12.1951
17 3OND NAD 0.03413 0.40594 12.1951
18 2J73 GLC GLC GLC GLC 0.01355 0.40586 18.4466
19 5MY8 RXZ 0.007416 0.41463 19.5122
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