Receptor
PDB id Resolution Class Description Source Keywords
4yk0 1.65 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF THE CBP BROMODOMAIN IN COMPLEX WITH CPI HOMO SAPIENS CBP CPI098 TRANSFERASE
Ref.: REGULATORY T CELL MODULATION BY CBP/EP300 BROMODOMA INHIBITION. J.BIOL.CHEM. V. 291 13014 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
098 B:1201;
C:1201;
A:1201;
D:1201;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 181 uM
439.504 C24 H29 N3 O5 c1ccc...
EDO A:1202;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6AY3 1.39 Å EC: 2.3.1.48 CREBBP BROMODOMAIN IN COMPLEX WITH CPD16 (5-(7-(DIFLUOROMETH METHYL-1H-PYRAZOL-4-YL)-3,4-DIHYDROQUINOLIN-1(2H)-YL)-N-METI NDOLE-3-CARBOXAMIDE) HOMO SAPIENS CREBBP BROMODOMAIN TRANSFERASE-TRANSFERASE INHIBITOR COMPL
Ref.: A UNIQUE APPROACH TO DESIGN POTENT AND SELECTIVE CY ADENOSINE MONOPHOSPHATE RESPONSE ELEMENT BINDING PR BINDING PROTEIN (CBP) INHIBITORS. J. MED. CHEM. V. 60 10151 2017
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 5NLK Kd = 0.035 uM 92E C24 H23 N3 O6 CCOc1ccc(c....
2 5MQE Kd = 4 uM PKU C6 H7 Br N2 O CNC(=O)c1c....
3 4YK0 Kd = 181 uM 098 C24 H29 N3 O5 c1ccc2c(c1....
4 5MPZ Kd = 85 uM 4I8 C9 H7 N O4 COC(=O)c1c....
5 6AXQ ic50 = 99000 nM C2Y C10 H9 N O2 COC(=O)c1c....
6 5DBM Kd = 0.35 uM 58N C17 H22 N4 O C[C@@H]1CC....
7 5LPM Kd = 2.77 uM 71Y C20 H23 Cl N2 O3 CCc1c(c([n....
8 5NRW - 96N C21 H22 N2 O2 CCc1c(c([n....
9 3P1D - MB3 C5 H9 N O CN1CCCC1=O
10 5LPJ Kd = 10.1 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
11 6FQO ic50 = 0.14 uM E2T C26 H24 N2 O6 CCOc1ccc(c....
12 4TQN Kd = 0.77 uM UL4 C18 H17 N O5 CCOc1ccc(c....
13 6FRF ic50 = 0.04 uM E3T C26 H24 N2 O5 CCOc1ccc(c....
14 5TB6 Kd = 1.53 uM 77X C15 H17 N3 O CCC(=O)N1C....
15 5MQK - QPR C11 H11 N O CC(=O)c1cn....
16 5MQG - F31 C9 H11 N O2 CC(=O)c1cc....
17 5I83 ic50 = 4.1 uM 68Y C18 H20 N2 O2 C[C@@H]1CC....
18 4A9K - TYL C8 H9 N O2 CC(=O)Nc1c....
19 5I86 ic50 = 0.53 uM 69A C18 H19 N3 O2 C[C@@H]1CC....
20 6FR0 ic50 = 0.146 uM E3H C27 H26 N2 O6 CCN1C(=O)C....
21 5NU5 Kd = 0.47 uM 99E C21 H22 N2 O4 CCc1c(c([n....
22 5LPK Kd = 3.06 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
23 5MME Kd = 1.4 uM 8Q6 C20 H21 N O6 CCOc1ccc(c....
24 5I89 ic50 = 0.033 uM 69B C21 H22 N4 O C[C@@H]1CC....
25 5NU3 Kd = 0.23 uM 99E C21 H22 N2 O4 CCc1c(c([n....
26 5OWK - 7MX C9 H10 Cl N O3 CCOC(=O)C1....
27 6AY5 ic50 = 69 nM C3V C22 H20 F2 N4 O S Cn1cc(cn1)....
28 5LPL Kd = 12 uM 71X C20 H23 Cl N2 O3 CCc1c(c([n....
29 6FQU ic50 = 2.2 uM E3B C21 H23 F2 N O2 CCOc1ccc(c....
30 6DMK - 2LL C26 H30 N4 O2 Cc1c(c(on1....
31 5MMG Kd = 0.97 uM UT0 C19 H20 N2 O4 S CCOc1ccc(c....
32 5MPN Kd = 0.085 uM YE5 C17 H16 N4 O2 CCOc1ccc(c....
33 5J0D Kd = 134 nM 6F9 C27 H35 N3 O5 CCC(=O)N1C....
34 6AY3 ic50 = 9.5 nM C3J C24 H23 F2 N5 O CNC(=O)c1c....
35 5MPK Kd = 0.003 uM 0BC C21 H18 N6 O3 S CCOc1ccc(c....
36 5CGP Kd = 0.12 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
70% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 5NLK Kd = 0.035 uM 92E C24 H23 N3 O6 CCOc1ccc(c....
2 5MQE Kd = 4 uM PKU C6 H7 Br N2 O CNC(=O)c1c....
3 4YK0 Kd = 181 uM 098 C24 H29 N3 O5 c1ccc2c(c1....
4 5MPZ Kd = 85 uM 4I8 C9 H7 N O4 COC(=O)c1c....
5 6AXQ ic50 = 99000 nM C2Y C10 H9 N O2 COC(=O)c1c....
6 5DBM Kd = 0.35 uM 58N C17 H22 N4 O C[C@@H]1CC....
7 5LPM Kd = 2.77 uM 71Y C20 H23 Cl N2 O3 CCc1c(c([n....
8 5NRW - 96N C21 H22 N2 O2 CCc1c(c([n....
9 3P1D - MB3 C5 H9 N O CN1CCCC1=O
10 5LPJ Kd = 10.1 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
11 6FQO ic50 = 0.14 uM E2T C26 H24 N2 O6 CCOc1ccc(c....
12 4TQN Kd = 0.77 uM UL4 C18 H17 N O5 CCOc1ccc(c....
13 6FRF ic50 = 0.04 uM E3T C26 H24 N2 O5 CCOc1ccc(c....
14 5TB6 Kd = 1.53 uM 77X C15 H17 N3 O CCC(=O)N1C....
15 5MQK - QPR C11 H11 N O CC(=O)c1cn....
16 5MQG - F31 C9 H11 N O2 CC(=O)c1cc....
17 5I83 ic50 = 4.1 uM 68Y C18 H20 N2 O2 C[C@@H]1CC....
18 4A9K - TYL C8 H9 N O2 CC(=O)Nc1c....
19 5I86 ic50 = 0.53 uM 69A C18 H19 N3 O2 C[C@@H]1CC....
20 6FR0 ic50 = 0.146 uM E3H C27 H26 N2 O6 CCN1C(=O)C....
21 5NU5 Kd = 0.47 uM 99E C21 H22 N2 O4 CCc1c(c([n....
22 5LPK Kd = 3.06 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
23 5MME Kd = 1.4 uM 8Q6 C20 H21 N O6 CCOc1ccc(c....
24 5I89 ic50 = 0.033 uM 69B C21 H22 N4 O C[C@@H]1CC....
25 5NU3 Kd = 0.23 uM 99E C21 H22 N2 O4 CCc1c(c([n....
26 5OWK - 7MX C9 H10 Cl N O3 CCOC(=O)C1....
27 6AY5 ic50 = 69 nM C3V C22 H20 F2 N4 O S Cn1cc(cn1)....
28 5LPL Kd = 12 uM 71X C20 H23 Cl N2 O3 CCc1c(c([n....
29 6FQU ic50 = 2.2 uM E3B C21 H23 F2 N O2 CCOc1ccc(c....
30 6DMK - 2LL C26 H30 N4 O2 Cc1c(c(on1....
31 5MMG Kd = 0.97 uM UT0 C19 H20 N2 O4 S CCOc1ccc(c....
32 5MPN Kd = 0.085 uM YE5 C17 H16 N4 O2 CCOc1ccc(c....
33 5J0D Kd = 134 nM 6F9 C27 H35 N3 O5 CCC(=O)N1C....
34 6AY3 ic50 = 9.5 nM C3J C24 H23 F2 N5 O CNC(=O)c1c....
35 5MPK Kd = 0.003 uM 0BC C21 H18 N6 O3 S CCOc1ccc(c....
36 5CGP Kd = 0.12 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
37 5XXH ic50 = 6.8 uM E0D C18 H20 N2 O4 CC(=O)c1cn....
38 5W0L ic50 = 1.1 nM 9UD C27 H32 F2 N6 O2 CC(=O)N1CC....
39 5W0F ic50 = 16 nM 9U7 C25 H30 N6 O2 CC(=O)N1CC....
40 5W0E ic50 = 0.94 nM 9U4 C27 H33 F2 N7 O2 CNC(=O)N1C....
41 5W0Q ic50 = 18 uM 9UG C12 H16 N2 O2 Cc1ccc2c(c....
42 5W0I ic50 = 1.4 nM 9UA C26 H30 F2 N6 O2 CC(=O)N1CC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5NLK Kd = 0.035 uM 92E C24 H23 N3 O6 CCOc1ccc(c....
2 5MQE Kd = 4 uM PKU C6 H7 Br N2 O CNC(=O)c1c....
3 4YK0 Kd = 181 uM 098 C24 H29 N3 O5 c1ccc2c(c1....
4 5MPZ Kd = 85 uM 4I8 C9 H7 N O4 COC(=O)c1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 098; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 098 1 1
2 099 0.578947 0.8
3 BLL 0.44898 0.693548
4 BEB 0.43 0.68254
5 VAC 0.424242 0.677966
6 BE3 0.401869 0.641791
7 BEH 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: 098; Similar ligands found: 1
No: Ligand Similarity coefficient
1 8KS 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6AY3; Ligand: C3J; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6ay3.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYF 73B 41.7391
2 4UYF 73B 41.7391
3 4UYG 73B 43.4783
4 4UYG 73B 43.4783
5 4UYG 73B 43.4783
6 4UYG 73B 43.4783
Pocket No.: 2; Query (leader) PDB : 6AY3; Ligand: C3J; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6ay3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4UYF 73B 41.7391
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