Receptor
PDB id Resolution Class Description Source Keywords
4ZOM 2.27 Å NON-ENZYME: SIGNAL_HORMONE RORGAMMA IN COMPLEX WITH INVERSE AGONIST 4J. HOMO SAPIENS RORGAMMA INVERSE AGONIST TRANSCRIPTION
Ref.: DISCOVERY OF NOVEL PYRAZOLE-CONTAINING BENZAMIDES A ROR GAMMA INVERSE AGONISTS. BIOORG.MED.CHEM.LETT. V. 25 2985 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4Q3 A:501;
C:501;
B:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 3 nM
510.003 C27 H29 Cl F N5 O2 CC(C)...
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 (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 301 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 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
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 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
9 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
10 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
11 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
12 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
13 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
14 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
15 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
16 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
17 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
18 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
19 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
20 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
21 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
22 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
23 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
24 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
25 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
26 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
27 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
28 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
29 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
30 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
31 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
32 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
33 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
34 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
35 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
36 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
70% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 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 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
6 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
7 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
8 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
9 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
10 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
11 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
12 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
13 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
14 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
15 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
16 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
17 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
18 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
19 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
20 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
21 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
22 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
23 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
24 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
25 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
26 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
27 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
28 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
29 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
30 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
31 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
32 6O98 - L8A C26 H26 F7 N3 O5 S CC(=O)N1CC....
33 6NWS - L77 C22 H15 Cl F4 N2 O3 S c1cc(cc(c1....
34 5UFR Kd = 0.002 uM 88J C27 H24 Cl N5 O Cn1cncc1[C....
35 5C4U ic50 = 4.1 nM 4Y7 C21 H10 Cl F4 N3 O4 c1cc(c(c(c....
36 3L0J - LYS ILE LEU HIS ARG LEU LEU GLN ASP SER n/a n/a
37 6E3G ic50 = 44 nM HOJ C26 H27 N3 O5 CC(=O)N1CC....
38 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
39 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
40 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
41 6Q6O ic50 = 29 nM HKE C17 H17 Cl2 N O4 C[C@@H](C(....
42 6NWT - L7P C26 H24 F7 N3 O c1cc(ccc1C....
43 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
44 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 6SAL ic50 = 0.264 uM L3E C22 H13 Cl F3 N3 O3 c1cc(c(c(c....
6 5NTP ic50 = 0.7 nM 98E C25 H32 Cl N5 O2 Cc1c(cc(cc....
7 5G42 - 4TU C9 H9 Cl N2 O c1cc2c(cc1....
8 5VB7 Kd = 0.19 uM 921 C30 H35 N3 O2 CC(=CCN(c1....
9 6J1L - B6L C25 H20 F7 N O4 S CCS(=O)(=O....
10 4ZJW ic50 = 0.1 uM 4P1 C24 H19 Cl2 F N2 O2 CNC(=O)c1c....
11 5G45 Kd = 500 uM A7W C9 H8 N2 O c1cc2cc(cn....
12 5LWP ic50 = 120 nM 79U C24 H17 Cl F3 N3 O4 CN(C)C(=O)....
13 6FGQ ic50 = 0.014 uM D9N C28 H26 N2 O6 S2 CCS(=O)(=O....
14 5NTK ic50 = 9.7 nM 99N C37 H56 N2 O7 S C[C@H](CCC....
15 5M96 - Q6Y C26 H33 N7 O2 Cc1c(cn2cc....
16 5C4S ic50 = 5.4 nM 4Y5 C22 H10 Cl F5 N2 O3 c1cc(c(c(c....
17 6Q7H ic50 = 21 nM HL8 C19 H13 Cl3 F3 N3 O3 Cc1c(nc(n1....
18 6Q2W - HBW C26 H22 Cl2 F3 N5 O4 S CNC(=O)[C@....
19 5VB6 Kd = 0.43 uM 927 C31 H36 N4 O2 CC(=CCN(c1....
20 5G46 Kd = 2.5 mM 6VD C11 H11 N O CCc1cc(c2c....
21 6BN6 - XGH C23 H23 F7 N2 O5 S2 CC(C)(CNC(....
22 5VB5 Kd = 0.35 uM 92A C30 H40 Cl N3 O3 CC1CCN(CC1....
23 4ZOM ic50 = 3 nM 4Q3 C27 H29 Cl F N5 O2 CC(C)n1c(c....
24 5X8S - 6Q5 C30 H48 O3 C[C@@H]1CC....
25 6Q6M ic50 = 128 nM HJW C17 H18 Cl N O3 S CCOC(=O)[C....
26 6CN6 ic50 = 5 nM F7J C29 H32 N4 O2 Cc1c(ccc2c....
27 4XT9 - 43V C25 H20 Cl2 N2 O3 S2 CCS(=O)(=O....
28 5C4T ic50 = 26.4 nM 4Y6 C23 H17 Cl F4 N2 O3 C[C@@]1(CC....
29 6Q7A ic50 = 29 nM HKZ C21 H16 Cl2 N2 O Cc1c(nc(n1....
30 6CN5 Ki = 0.02 uM F7M C28 H31 N5 O2 Cn1cc(c2c1....
31 3B0W - DGX C41 H64 O14 C[C@@H]1[C....
32 1S0X - C3S C27 H46 O4 S CC(C)CCC[C....
33 1N83 - CLR C27 H46 O CC(C)CCC[C....
34 4YPQ ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
35 5C4O ic50 = 7 nM 4F1 C22 H12 Cl F3 N2 O3 c1ccc2c(c1....
36 5YP6 ic50 < 0.0001 M 4CX C28 H27 F3 N2 O3 S CCS(=O)(=O....
37 6Q6O ic50 = 29 nM HKE C17 H17 Cl2 N O4 C[C@@H](C(....
38 6NWT - L7P C26 H24 F7 N3 O c1cc(ccc1C....
39 5NTQ ic50 = 33.8 nM 444 C17 H12 F9 N O3 S c1ccc(cc1)....
40 5IXK ic50 = 4.7 nM 6EW C23 H27 F3 N2 O4 S CCN1c2ccc(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4Q3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4Q3 1 1
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: 3
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
2 1NU4 MLA None
3 1NU4 MLA None
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