Receptor
PDB id Resolution Class Description Source Keywords
4j1p 1.08 Å NON-ENZYME: OTHER X-RAY CRYSTAL STRUCTURE OF BROMODOMAIN 2 OF HUMAN BRD2 IN CO RVX208 TO 1.08 A RESOLUTION HOMO SAPIENS BRD2 BROMODOMAIN SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: RVX-208, AN INDUCER OF APOA-I IN HUMANS, IS A BET BROMODOMAIN ANTAGONIST. PLOS ONE V. 8 83190 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1K0 A:501;
Valid;
none;
Kd = 0.206 uM
370.399 C20 H22 N2 O5 Cc1cc...
EDO A:502;
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
4J1P 1.08 Å NON-ENZYME: OTHER X-RAY CRYSTAL STRUCTURE OF BROMODOMAIN 2 OF HUMAN BRD2 IN CO RVX208 TO 1.08 A RESOLUTION HOMO SAPIENS BRD2 BROMODOMAIN SIGNALING PROTEIN-INHIBITOR COMPLEX
Ref.: RVX-208, AN INDUCER OF APOA-I IN HUMANS, IS A BET BROMODOMAIN ANTAGONIST. PLOS ONE V. 8 83190 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 793 families.
1 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
2 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
3 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
4 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 688 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
2 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
3 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
4 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
5 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
6 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
7 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
50% Homology Family (99)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 623 families.
1 4J0R ic50 = 0.386 uM 1H2 C18 H17 N O3 Cc1c(c(on1....
2 4IOO - BAE C6 H13 N O CC(C)(C)C(....
3 3JVK Kd = 118 uM GLY GLY ALY ALA PRO ARG LYS GLN n/a n/a
4 4HXO - 1A6 C11 H10 N4 O S Cc1cc(on1)....
5 4HBX ic50 = 1.9 uM 14X C13 H17 N3 O3 S CN1Cc2cc(c....
6 4NUE Ki = 0.15 uM NUE C19 H19 N5 O3 S Cc1cc(c(c(....
7 4HXR ic50 = 4.1 uM 1A4 C13 H10 N2 O3 S3 c1cc(cc(c1....
8 4MR3 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
9 4O78 ic50 = 4.6 uM SAV C21 H22 N6 O3 Cc1c2ccc(c....
10 4OGJ Kd = 164 nM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
11 4O7C ic50 = 10 uM 2RK C22 H23 N5 O C1CNCCC1C2....
12 4IOQ - BAQ C4 H7 N O C1CC(=O)NC....
13 4HXK - 1AJ C11 H11 N3 O S c1csc2c1CN....
14 2YEL ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
15 4MR4 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
16 4MEQ - 25O C12 H11 N5 Cc1cc(n2c(....
17 4O77 ic50 = 2.5 uM 2RE C20 H14 F N3 O c1cc(ccc1c....
18 4BW4 ic50 = 631 nM 9B6 C22 H16 F3 N5 O4 Cc1c(c(on1....
19 4O72 ic50 = 1 uM 2R4 C25 H19 N O3 S c1ccc2c(c1....
20 4E96 ic50 = 0.22 uM 0NS C16 H17 N3 O4 S CN1Cc2cc(c....
21 4O7F ic50 = 13 uM 2RQ C25 H24 F N5 O2 COc1ccccc1....
22 4HBW ic50 = 4.8 uM 14Z C11 H15 N3 O3 S CCNS(=O)(=....
23 4CFK Kd = 1.83 uM LY2 C19 H17 N O3 c1ccc(cc1)....
24 4OGI Kd = 37 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
25 4J0S ic50 = 0.382 uM 1H3 C18 H17 N O3 Cc1c(c(on1....
26 4NUC Ki = 0.91 uM 435 C19 H18 N4 O3 S Cc1cc(cc(c....
27 4HXL ic50 = 2.2 uM 1A9 C22 H25 N3 O4 S3 c1cc(sc1)S....
28 4A9L - P9L C14 H19 N3 O4 S CN1Cc2cc(c....
29 4F3I ic50 = 0.03 uM 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
30 4QZS Kd = 89 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
31 4WIV Kd = 550 nM 3P2 C21 H23 N5 O Cc1c(c(on1....
32 3P5O Kd = 50.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
33 4C66 - H4C C17 H16 Cl N4 S CCc1cc2c(s....
34 4HXS ic50 = 4.1 uM 1A3 C16 H14 N2 O3 S2 c1ccc(cc1)....
35 4O76 ic50 = 0.13 uM 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
36 4MEP ic50 = 4.7 uM 24Y C19 H14 Cl N5 O Cc1cccnc1n....
37 4O75 ic50 = 21 uM 2RC C23 H26 F N6 O9 P CC1(C(=O)N....
38 3ZYU ic50 = 0.1 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
39 3MUK Kd = 380 uM ALA THR PRK ALA ALA ARG LYS SER n/a n/a
40 4J3I Kd = 8.93 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
41 4PS5 ic50 = 0.29 uM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
42 4LZS Kd = 16 uM L46 C11 H16 N2 O2 CCc1c(c([n....
43 4HXM ic50 = 0.79 uM 1A8 C17 H17 N3 O4 S3 CCCC(=O)Nc....
44 4O71 ic50 = 18 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
45 4CFL Kd = 1.33 uM 8DQ C19 H18 N2 O2 c1ccc(cc1)....
46 4LYW Kd = 237 nM 21Q C20 H27 N3 O5 S CCc1c(c([n....
47 4HBV ic50 = 23 uM 15E C9 H9 Br N2 O CN1Cc2cc(c....
48 4C67 - L5S C15 H12 N4 S Cc1nnc2n1-....
49 4MEO - 25V C18 H16 N2 O2 Cc1cc(c2cc....
50 4LRG ic50 = 0.026 uM 1XB C20 H18 Cl N3 O2 S Cc1c(sc-2c....
51 4HXP - 1A5 C10 H10 N2 O3 c1cc(ccc1C....
52 4O7E ic50 = 5.7 uM 2RN C20 H15 N3 O c1ccc(cc1)....
53 4O74 ic50 = 0.025 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
54 4BW2 ic50 = 6.31 uM UTH C24 H24 N4 O3 Cc1c(c(on1....
55 3U5J Kd = 2.46 uM 08H C17 H13 Cl N4 Cc1nnc2n1-....
56 4HBY ic50 = 4.4 uM 13F C15 H15 N3 O3 S CN1Cc2cc(c....
57 3MUL - GLY GLY BTK ALA PRO ARG LYS GLN n/a n/a
58 4LR6 ic50 = 33 uM 1XA C10 H10 N2 O Cc1c(c(on1....
59 3U5L Kd = 0.64 uM 08K C17 H14 Cl N5 Cc1nnc2n1-....
60 4PCI ic50 = 7.5 uM 2NJ C16 H16 N2 O CN1c2ccccc....
61 4O7A ic50 = 19 uM 2RF C16 H10 Cl2 N2 O3 c1cc(cc(c1....
62 4HXN - 1A7 C9 H6 F N O S c1ccc(c(c1....
63 4O70 ic50 = 19 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
64 3MXF - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
65 4LZR Kd = 20 uM LOC C22 H25 N O6 CC(=O)N[C@....
66 4BW1 ic50 = 1.26 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
67 4NUD Ki < 0.0845 uM NUD C18 H17 N5 O3 S Cc1cc(c(cc....
68 4MEN - 25K C15 H17 N5 Cc1ccc(cc1....
69 4O7B ic50 = 20 uM 2RJ C26 H26 F N5 O Cc1cccc(c1....
70 4PCE ic50 = 7 uM 2N0 C17 H19 N O CCc1cc2c(n....
71 4KV1 - THR PHE ALY SER ILE MET LYS n/a n/a
72 4BW3 ic50 = 501 nM 9BM C25 H26 N4 O4 Cc1c(c(on1....
73 3U5K - 08J C18 H13 Cl F N3 Cc1ncc2n1-....
74 4UYD ic50 = 79.4 uM V1T C10 H11 N3 O2 CN1c2ccc(c....
75 4BJX ic50 = 22 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
76 2WP1 - LYS ALA PRO ARG ALY GLN LEU ALA THR LYS n/a n/a
77 4FLP Kd = 190 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
78 4KCX Kd = 37 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
79 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
80 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
81 4UYH ic50 = 0.1995 uM 9S3 C30 H35 N3 O C[C@H]1C[C....
82 4ALH - A9P C11 H11 N O Cc1c(c(on1....
83 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
84 4A9H - TVP C12 H15 N O C[C@H]1CCc....
85 4A9F - MB3 C5 H9 N O CN1CCCC1=O
86 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
87 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
88 2YDW ic50 = 29.9 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
89 4A9O - A9O C12 H13 N O CCc1c(c(no....
90 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
91 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
92 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
93 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
94 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
95 3AQA - BYH C17 H16 N4 S2 CN1c2ccccc....
96 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
97 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
98 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
99 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1K0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1K0 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 4J1P; Ligand: 1K0; Similar sites found: 53
This union binding pocket (no: 1) in the query (biounit: 4j1p.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4J1P 1K0 1.021e-14 1
2 2WP1 ALA 1.167e-11 0.87414
3 2WP1 LYS 1.221e-11 0.87339
4 2YEM WSH 7.129e-11 0.77212
5 4UYG 73B 2.05e-11 0.75879
6 4KV4 THR 2.891e-11 0.75449
7 2YEL WSH 2.506e-08 0.73605
8 4BJX 73B 2.118e-09 0.67153
9 4FLP JQ1 7.766e-08 0.65333
10 4UYF 73B 2.1e-08 0.56898
11 3QZS GLY 6.403e-05 0.5219
12 3AQA BYH 1.267e-08 0.50733
13 4UYE 9F9 8.492e-05 0.49057
14 2YDW WSH 0.003274 0.46436
15 4TU4 37N 0.001459 0.45779
16 3P1D MB3 4.345e-05 0.44995
17 3RCW MB3 2.153e-06 0.44831
18 3B1M KRC 0.01991 0.42685
19 2AX9 BHM 0.04953 0.4192
20 4BVA NDP 0.03373 0.416
21 1OMO NAD 0.01661 0.41246
22 2PO3 T4K 0.04428 0.40501
23 2DKN NAI 0.03593 0.40413
24 4MUB OAQ 0.04311 0.40398
25 4NRB 2LX 0.0009384 0.40322
26 1GEG NAD 0.03843 0.40035
27 2BR6 HSL 0.02175 0.40005
28 2B1Z 17M 0.04242 0.39789
29 2IYA ZIO 0.03637 0.39613
30 1NL5 MAL 0.03924 0.39363
31 1YNH SUO 0.04579 0.3922
32 2GJN FMN 0.04512 0.39065
33 4P3H 25G 0.04555 0.39034
34 3QUG GIX 0.01902 0.38882
35 3KMW ATP 0.03057 0.38852
36 2X2M X2M 0.04739 0.38652
37 3UDZ ADP 0.04217 0.38554
38 1RPN GDP 0.04303 0.38508
39 4AQ0 DMJ 0.0259 0.38463
40 1XC6 GAL 0.03632 0.38425
41 3OVR 5SP 0.04731 0.38421
42 3OGV PTQ 0.04535 0.37958
43 1AV5 AP2 0.04855 0.3781
44 2GZM DGL 0.04249 0.37618
45 3EGH ACB 0.04872 0.37597
46 2JFQ DGL 0.02978 0.37367
47 2JFN GLU 0.0298 0.3736
48 1PNF NDG 0.01928 0.36373
49 1VRP IOM 0.01847 0.35746
50 3O01 DXC 0.004944 0.35041
51 1P7T PYR 0.03522 0.34771
52 3K0T BGC 0.03757 0.3458
53 3UVD MB3 0.01969 0.34128
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