Receptor
PDB id Resolution Class Description Source Keywords
5C4S 2.23 Å NON-ENZYME: SIGNAL_HORMONE IDENTIFICATION OF A NOVEL ALLOSTERIC BINDING SITE FOR RORGT HOMO SAPIENS ALLOSTERIC INHIBITOR TRANSCRIPTION-TRANSCRIPTION INHIBITOR
Ref.: IDENTIFICATION OF AN ALLOSTERIC BINDING SITE FOR RO INHIBITION. NAT COMMUN V. 6 8833 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:602;
A:603;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
4Y5 A:601;
Valid;
none;
ic50 = 5.4 nM
480.771 C22 H10 Cl F5 N2 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5NTP 1.7 Å NON-ENZYME: SIGNAL_HORMONE STRUCTURAL STATES OF RORGT: X-RAY ELUCIDATION OF MOLECULAR M AND BINDING INTERACTIONS FOR NATURAL AND SYNTHETIC COMPOUND HOMO SAPIENS NUCLEAR HORMONE RECEPTOR LIGAND-BINDING DOMAIN INVERSE AGOSIGNALING PROTEIN
Ref.: STRUCTURAL STATES OF ROR GAMMA T: X-RAY ELUCIDATION MOLECULAR MECHANISMS AND BINDING INTERACTIONS FOR N AND SYNTHETIC COMPOUNDS. CHEMMEDCHEM V. 12 1014 2017
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
2 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
3 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
4 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
5 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
6 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
7 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
8 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
9 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
10 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
11 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
12 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
13 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
14 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
15 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
16 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
17 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
18 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
19 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
20 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
21 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
22 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
23 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
24 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
25 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
26 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
27 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
12 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
13 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
14 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
15 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
16 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
17 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
18 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
19 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
20 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
21 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
22 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
23 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
24 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
25 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
26 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
27 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
28 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
29 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
30 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
31 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
32 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
33 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
50% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 1NQ7 Ki = 0.16 uM ARL C23 H32 O2 CC(=C/C(=O....
2 4YMQ Kd = 1.6 uM ZBD C25 H29 F6 N3 O5 S C[C@H](CCO....
3 4WLB ic50 = 0.18 uM 3QQ C22 H31 F N4 O4 S2 CC(C)CN(Cc....
4 4QM0 - 39K C23 H27 N O4 S3 CC(C)CN(Cc....
5 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
6 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
7 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
8 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
9 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
10 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
11 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
12 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
13 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
14 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
15 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
16 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
17 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
18 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
19 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
20 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
21 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
22 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
23 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
24 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
25 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
26 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
27 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
28 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
29 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
30 1N83 - CLR C27 H46 O CC(C)CCC[C....
31 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
32 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
33 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
34 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
35 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4Y5; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 4Y5 1 1
2 4Y6 0.561224 0.8
3 4F1 0.494737 1
4 4Y7 0.466667 0.842105
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NTP; Ligand: 98E; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5ntp.bio1) has 82 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
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