Receptor
PDB id Resolution Class Description Source Keywords
4JFK 1.15 Å EC: 5.2.1.8 INCREASING THE EFFICIENCY EFFICIENCY OF LIGANDS FOR THE FK50 PROTEIN 51 BY CONFORMATIONAL CONTROL: COMPLEX OF FKBP51 WIT3 -[2-(3,4-DIMETHOXYPHENOXY)ETHYL]-10-[(2-OXO-2,3-DIHYDRO-1,BE NZOTHIAZOL-6-YL)SULFONYL]-3,10-DIAZABICYCLO[4.3.1]DECAN-2 HOMO SAPIENS FK-506 BINDING DOMAIN HSP90 COCHAPERONE IMMUNOPHILINE PEPPROLYL ISOMERASE ISOMERASE
Ref.: INCREASING THE EFFICIENCY OF LIGANDS FOR FK506-BIND PROTEIN 51 BY CONFORMATIONAL CONTROL. J.MED.CHEM. V. 56 3922 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JFK A:201;
 Valid;
 none;
 Kd = 0.36 uM
547.644 C25 H29 N3 O7 S2 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6TX4 1.06 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF HUMAN FKBP51 FK1 DOMAIN A19T MUTANT IN WITH 2-PYRIDONE HOMO SAPIENS PPIASE FRAGMENT ISOMERASE
Ref.: HYBRID SCREENING APPROACH FOR VERY SMALL FRAGMENTS: AND COMPUTATIONAL SCREENING ON FKBP51. J.MED.CHEM. V. 63 5856 2020
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4JFK Kd = 0.36 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
3 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
4 6TXX - 37K C46 H60 N2 O10 COc1ccc(cc....
5 6TX7 Kd = 2.7 nM V1L C5 H9 N O C1CCNC(=O)....
6 6SAF Ki = 0.23 uM L2Q C40 H54 N2 O8 COc1ccc(cc....
7 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
8 6TX4 Kd = 1.3 nM HRZ C5 H5 N O C1=CC(=O)N....
9 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
10 6TX5 Kd = 2.9 nM 4MZ C4 H6 N2 Cc1c[nH]cn....
11 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
12 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
13 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
14 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
15 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
16 4JFL Kd = 10.5 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
17 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
18 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
19 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
20 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
21 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
22 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
23 4JFM Kd = 3.3 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
24 6TX9 - HYN C3 H4 N2 O2 C1C(=O)NC(....
25 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
26 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
27 6TX6 - NCA C6 H6 N2 O c1cc(cnc1)....
28 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
29 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
30 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4JFK Kd = 0.36 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
3 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
4 6TXX - 37K C46 H60 N2 O10 COc1ccc(cc....
5 6TX7 Kd = 2.7 nM V1L C5 H9 N O C1CCNC(=O)....
6 6SAF Ki = 0.23 uM L2Q C40 H54 N2 O8 COc1ccc(cc....
7 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CC[C@H]1CC....
8 6TX4 Kd = 1.3 nM HRZ C5 H5 N O C1=CC(=O)N....
9 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1C[C@....
10 6TX5 Kd = 2.9 nM 4MZ C4 H6 N2 Cc1c[nH]cn....
11 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
12 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
13 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
14 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
15 5OBK - 9QN C21 H23 Cl2 N3 O4 S c1ccnc(c1)....
16 4JFL Kd = 10.5 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
17 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CC[C@H]1CN....
18 5DIT Ki = 0.7 uM 5B8 C39 H56 N2 O8 C[C@H]([C@....
19 5BXJ Kd = 0.000227 M NPO C6 H5 N O3 c1cc(ccc1[....
20 5DIU Ki = 0.043 uM 5BG C42 H54 N2 O10 COc1ccc(cc....
21 3O5R - FK5 C44 H69 N O12 C[C@@H]1C[....
22 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
23 4JFM Kd = 3.3 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
24 6TX9 - HYN C3 H4 N2 O2 C1C(=O)NC(....
25 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
26 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
27 6TX6 - NCA C6 H6 N2 O c1cc(cnc1)....
28 5DIV Ki = 0.14 uM 5BH C29 H43 N3 O6 COc1cc(cc(....
29 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CC[C@@H]1C....
30 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4JFK Kd = 0.36 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
3 6RCY Kd = 1.6 uM K0T C34 H45 N7 O6 S [H]/N=C(/N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JFK; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 JFK 1 1
2 1KY 0.780952 0.963855
3 1KU 0.623932 0.963855
4 1KZ 0.495935 0.915663
5 3JP 0.442623 0.853933
6 3JQ 0.429688 0.808511
7 3JR 0.429688 0.808511
Similar Ligands (3D)
Ligand no: 1; Ligand: JFK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6TX4; Ligand: HRZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6tx4.bio1) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6TX4; Ligand: HRZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6tx4.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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