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Receptor
PDB id Resolution Class Description Source Keywords
4XUB 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPL BAZ2-ICR CHEMICAL PROBE HOMO SAPIENS TRANSCRIPTION BROMODOMAIN ACETYLATED LYSINE BINDING PROTEIKIAA1476 WALP4 SGC STRUCTURAL GENOMICS CONSORTIUM
Ref.: STRUCTURE ENABLED DESIGN OF BAZ2-ICR, A CHEMICAL PR TARGETING THE BROMODOMAINS OF BAZ2A AND BAZ2B. J.MED.CHEM. V. 58 2553 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:2004;
A:2003;
A:2002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
43D A:2001;
Valid;
none;
ic50 = 1.07 uM
358.4 C19 H18 N8 Cc1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XUB 1.98 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN BAZ2B IN COMPL BAZ2-ICR CHEMICAL PROBE HOMO SAPIENS TRANSCRIPTION BROMODOMAIN ACETYLATED LYSINE BINDING PROTEIKIAA1476 WALP4 SGC STRUCTURAL GENOMICS CONSORTIUM
Ref.: STRUCTURE ENABLED DESIGN OF BAZ2-ICR, A CHEMICAL PR TARGETING THE BROMODOMAINS OF BAZ2A AND BAZ2B. J.MED.CHEM. V. 58 2553 2015
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XUB ic50 = 1.07 uM 43D C19 H18 N8 Cc1cn(nn1)....
2 4XUA ic50 = 26 uM 43C C21 H18 N6 Cc1cn(nn1)....
3 5MGF Kd = 54 uM 7MW C9 H11 N O3 CCC(=O)c1c....
4 5E9I - F60 C8 H7 N O c1cc(cc2c1....
5 6FGT - D9T C14 H21 N3 O2 CN1C=C(C=C....
6 4NRB ic50 = 38 uM 2LX C13 H17 N O3 CNC(=O)c1c....
7 6FH6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
8 5MGG - 7MU C7 H7 Cl N2 O CNC(=O)c1c....
9 5ORB - JR6 C16 H19 N3 O2 S Cn1c(c2c(n....
10 4NRC ic50 = 241 uM 2LY C8 H9 N O3 S CNC(=O)c1c....
11 6FH7 - EN2 C17 H18 F N3 O3 CN1C=C(C=C....
12 5E9K - 5KX C3 H3 Cl N2 c1cnc([nH]....
13 4NRA Kd = 65 uM 2LW C13 H13 Cl N2 O CC(=O)N1CC....
14 5MGE Kd = 87 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
15 4NR9 - ALY C8 H16 N2 O3 CC(=O)NCCC....
16 5E9L - 6AI C7 H7 N3 c1cc2cn[nH....
17 5OR9 Kd = 88 uM JR5 C18 H21 F N4 O3 S Cn1c(c2c(n....
18 5E74 Kd = 39 uM 5KH C25 H19 F3 N2 O3 Cc1ccc(cc1....
19 5E9M - BAE C6 H13 N O CC(C)(C)C(....
20 6FGU - D9Q C13 H19 N3 O2 CN1C=C(C=C....
21 5DYX - ADE C5 H5 N5 c1[nH]c2c(....
22 5DYU - MZ0 C4 H6 N2 O c1c([nH]cn....
23 5E73 Kd = 23 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4XUB ic50 = 1.07 uM 43D C19 H18 N8 Cc1cn(nn1)....
2 4XUA ic50 = 26 uM 43C C21 H18 N6 Cc1cn(nn1)....
3 5MGF Kd = 54 uM 7MW C9 H11 N O3 CCC(=O)c1c....
4 5E9I - F60 C8 H7 N O c1cc(cc2c1....
5 6FGT - D9T C14 H21 N3 O2 CN1C=C(C=C....
6 4NRB ic50 = 38 uM 2LX C13 H17 N O3 CNC(=O)c1c....
7 6FH6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
8 5MGG - 7MU C7 H7 Cl N2 O CNC(=O)c1c....
9 5ORB - JR6 C16 H19 N3 O2 S Cn1c(c2c(n....
10 4NRC ic50 = 241 uM 2LY C8 H9 N O3 S CNC(=O)c1c....
11 6FH7 - EN2 C17 H18 F N3 O3 CN1C=C(C=C....
12 5E9K - 5KX C3 H3 Cl N2 c1cnc([nH]....
13 4NRA Kd = 65 uM 2LW C13 H13 Cl N2 O CC(=O)N1CC....
14 5MGE Kd = 87 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
15 4NR9 - ALY C8 H16 N2 O3 CC(=O)NCCC....
16 5E9L - 6AI C7 H7 N3 c1cc2cn[nH....
17 5OR9 Kd = 88 uM JR5 C18 H21 F N4 O3 S Cn1c(c2c(n....
18 5E74 Kd = 39 uM 5KH C25 H19 F3 N2 O3 Cc1ccc(cc1....
19 5E9M - BAE C6 H13 N O CC(C)(C)C(....
20 6FGU - D9Q C13 H19 N3 O2 CN1C=C(C=C....
21 5DYX - ADE C5 H5 N5 c1[nH]c2c(....
22 5DYU - MZ0 C4 H6 N2 O c1c([nH]cn....
23 5E73 Kd = 23 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
50% Homology Family (310)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4IOO - BAE C6 H13 N O CC(C)(C)C(....
2 5I88 ic50 = 0.46 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
3 5DX4 ic50 = 0.41 uM E0C C20 H17 Br N2 O4 S CCN1c2ccc(....
4 3JVK Kd = 118 uM GLY GLY ALY ALA PRO ARG LYS GLN n/a n/a
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 4O7C ic50 = 10 uM 2RK C22 H23 N5 O C1CNCCC1C2....
8 4IOQ - BAQ C4 H7 N O C1CC(=O)NC....
9 4HXK - 1AJ C11 H11 N3 O S c1csc2c1CN....
10 2YEL ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
11 4BW4 ic50 = 631 nM 9B6 C22 H16 F3 N5 O4 Cc1c(c(on1....
12 4O72 ic50 = 1 uM 2R4 C25 H19 N O3 S c1ccc2c(c1....
13 5F63 Kd = 12 nM 5W2 C28 H35 Cl F N7 O3 S Cc1cnc(nc1....
14 5HLS ic50 = 0.039 uM 62G C20 H16 Cl N3 O2 Cc1c-2c(on....
15 4HBW ic50 = 4.8 uM 14Z C11 H15 N3 O3 S CCNS(=O)(=....
16 4OGI Kd = 37 nM R78 C28 H39 N7 O3 CC[C@@H]1C....
17 5TI7 ic50 = 11 uM 7CQ C17 H19 Br N2 O4 S COc1ccc(cc....
18 4J0S ic50 = 0.382 uM 1H3 C18 H17 N O3 Cc1c(c(on1....
19 4F3I ic50 = 0.03 uM 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
20 4QZS Kd = 89 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
21 6AFR ic50 = 70 uM 9E3 C13 H10 F N3 O c1cc2c(ccc....
22 4WIV Kd = 550 nM 3P2 C21 H23 N5 O Cc1c(c(on1....
23 3P5O Kd = 50.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
24 4UIX ic50 = 50 nM TVU C22 H24 N2 O6 S2 CN1C=C(c2c....
25 4HXS ic50 = 4.1 uM 1A3 C16 H14 N2 O3 S2 c1ccc(cc1)....
26 5HM0 ic50 = 0.44 uM 62V C18 H13 Cl N2 O Cc1c-2c(on....
27 5DLX Kd = 2 uM 5D2 C25 H33 Cl N8 O Cc1nnc2n1n....
28 5TI2 ic50 = 24 uM 7CJ C16 H15 F N2 O3 S c1cc(cc(c1....
29 5D3H Kd = 7.9 uM 57G C20 H27 N3 O6 S CCc1c(c([n....
30 6E4A Kd = 44 nM HRY C29 H34 Cl N7 O CN1C=C(C=C....
31 4MEP ic50 = 4.7 uM 24Y C19 H14 Cl N5 O Cc1cccnc1n....
32 4YH4 ic50 = 26 uM Y81 C20 H15 N3 O2 c1ccc(cc1)....
33 5D3N Kd = 9.2 uM L40 C18 H23 N3 O4 S CCc1c(c([n....
34 6C7R Kd = 2.2 nM EO4 C24 H25 N7 O2 Cc1c(c(on1....
35 5D26 Kd = 0.81 uM L28 C19 H26 N4 O5 S CCc1c(c([n....
36 3MUK Kd = 380 uM ALA THR PRK ALA ALA ARG LYS SER n/a n/a
37 4J3I Kd = 8.93 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
38 4QB3 Kd = 3.4 uM 30M C17 H21 N3 O2 CC(=O)NCCC....
39 4LZS Kd = 16 uM L46 C11 H16 N2 O2 CCc1c(c([n....
40 6HDQ ic50 = 0.00000001 M FZE C30 H37 F2 N5 O Cc1cc(cnc1....
41 4O71 ic50 = 18 uM CPB C21 H20 Cl N O5 C[N@]1CC[C....
42 4CFL Kd = 1.33 uM 8DQ C19 H18 N2 O2 c1ccc(cc1)....
43 4C67 - L5S C15 H12 N4 S Cc1nnc2n1-....
44 4QR3 ic50 = 1.4 uM BNJ C14 H16 N2 O3 S2 c1cc(cc(c1....
45 4ZC9 - 4MW C38 H37 Cl N8 O7 S Cc1c(sc-2c....
46 4MEO - 25V C18 H16 N2 O2 Cc1cc(c2cc....
47 4LRG ic50 = 0.026 uM 1XB C20 H18 Cl N3 O2 S Cc1c(sc-2c....
48 6CKS ic50 = 0.015 uM F5Y C23 H23 N3 O4 S CCS(=O)(=O....
49 6DJC Ki = 18.4 nM CF6 C48 H54 Cl2 N10 O2 S2 Cc1c(sc-2c....
50 5TI3 ic50 = 44 uM 7CG C16 H14 Br2 N2 O3 S c1cc(cc(c1....
51 4HXP - 1A5 C10 H10 N2 O3 c1cc(ccc1C....
52 6CD4 ic50 = 5.14 uM EX1 C33 H42 N8 O3 CC(C)N1c2c....
53 4O7E ic50 = 5.7 uM 2RN C20 H15 N3 O c1ccc(cc1)....
54 4O74 ic50 = 0.025 uM R78 C28 H39 N7 O3 CC[C@@H]1C....
55 4BW2 ic50 = 6.31 uM UTH C24 H24 N4 O3 Cc1c(c(on1....
56 5CS8 ic50 = 2.29 uM EB8 C21 H18 N2 O5 S CCN1c2ccc(....
57 3U5J Kd = 2.46 uM 08H C17 H13 Cl N4 Cc1nnc2n1-....
58 5EIS ic50 = 2.6 uM 5OU C14 H13 Cl N4 O2 CCn1cnc2c1....
59 6FO5 ic50 = 283 nM DZH C25 H26 N6 O5 S CCn1cnc2c1....
60 3U5L Kd = 0.64 uM 08K C17 H14 Cl N5 Cc1nnc2n1-....
61 4QR4 ic50 = 0.25 uM BNK C14 H15 Cl N2 O3 S2 c1cc(c(cc1....
62 4O7A ic50 = 19 uM 2RF C16 H10 Cl2 N2 O3 c1cc(cc(c1....
63 5F61 Kd = 35 nM 5W0 C26 H34 F N7 O2 S Cc1cnc(nc1....
64 4HXN - 1A7 C9 H6 F N O S c1ccc(c(c1....
65 5Y8C ic50 = 0.16 uM 8P9 C16 H15 Cl N2 O5 S Cc1c2cc(c(....
66 5TI4 ic50 = 26 uM 7CM C16 H14 Cl F N2 O3 S c1cc(cc(c1....
67 4NUD Ki < 0.0845 uM NUD C18 H17 N5 O3 S Cc1cc(c(cc....
68 4O7B ic50 = 20 uM 2RJ C26 H26 F N5 O Cc1cccc(c1....
69 5CPE ic50 = 0.45 uM EB2 C20 H24 N2 O3 S CCN1c2ccc(....
70 5MLI ic50 = 130 uM 82I C6 H8 Cl N3 O CNC1=C(C(=....
71 5DW2 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
72 5D3P Kd = 7.4 uM 57E C19 H21 N3 O4 S CCc1c(c([n....
73 4PCE ic50 = 7 uM 2N0 C17 H19 N O CCc1cc2c(n....
74 5D25 Kd = 0.46 uM 56M C19 H25 N3 O5 S CCN(CC)S(=....
75 5DLZ Kd = 1.8 uM 5D1 C28 H35 N3 O3 Cc1cccc(c1....
76 5Y8W ic50 = 0.23 uM 8PU C15 H13 Br N2 O5 S Cc1c2cc(c(....
77 4J0R ic50 = 0.386 uM 1H2 C18 H17 N O3 Cc1c(c(on1....
78 5F60 Kd = 43 nM 5VZ C26 H34 Cl N7 O2 S Cc1cnc(nc1....
79 4HXO - 1A6 C11 H10 N4 O S Cc1cc(on1)....
80 5CRM ic50 = 1.09 uM EB5 C15 H16 N2 O3 S CCNS(=O)(=....
81 5CQT ic50 = 0.13 uM EB3 C19 H22 N2 O3 S CCN1c2ccc(....
82 5KHM Ki = 5.012 nM XNH C25 H33 N7 O3 C[C@@H]1C(....
83 4Z1S ic50 = 0.79 uM 559 C23 H21 Cl N6 Cc1nnc2n1-....
84 4MR3 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
85 5MKZ ic50 = 20 uM RNK C11 H12 Cl N3 O S Cc1ccsc1CN....
86 5ULA Ki = 77 nM 5MJ C20 H19 Cl N2 O3 CC1=C(CCC1....
87 4O78 ic50 = 4.6 uM SAV C21 H22 N6 O3 Cc1c2ccc(c....
88 4OGJ Kd = 164 nM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
89 5A85 ic50 = 3.98 uM 78J C21 H30 N4 O2 CC1=Cc2ccn....
90 5TI6 ic50 = 21 uM 7CO C16 H14 F2 N2 O3 S c1cc(cc(c1....
91 4MR4 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
92 4QR5 ic50 = 0.06 uM BNM C18 H21 N3 O4 S2 c1c(cc(cc1....
93 4MEQ - 25O C12 H11 N5 Cc1cc(n2c(....
94 4O77 ic50 = 2.5 uM 2RE C20 H14 F N3 O c1cc(ccc1c....
95 5EI4 ic50 = 26.4 uM 5NV C17 H17 Cl N8 O2 S CCn1c(nc2c....
96 5CY9 ic50 = 0.73 uM E0A C17 H20 N2 O3 S CCCCS(=O)(....
97 5CRZ ic50 = 0.45 uM EB7 C19 H14 Cl F N2 O3 S CCN1c2ccc(....
98 5Y93 ic50 = 2.27 uM 8Q9 C23 H27 Br N4 O7 S Cc1c2cc(c(....
99 5AD2 Kd = 63 nM ETU C24 H30 Cl N7 O2 C[C@@H]1C(....
100 4E96 ic50 = 0.22 uM 0NS C16 H17 N3 O4 S CN1Cc2cc(c....
101 5D0C ic50 = 3.18 uM E0B C21 H25 N3 O4 S CCN1c2ccc(....
102 4O7F ic50 = 13 uM 2RQ C25 H24 F N5 O2 COc1ccccc1....
103 5CP5 Kd = 1.234 uM EB0 C19 H15 F N2 O3 S CCN1c2ccc(....
104 4CFK Kd = 1.83 uM LY2 C19 H17 N O3 c1ccc(cc1)....
105 5D3R - 57C C23 H31 N3 O4 S CCCc1c(c([....
106 4NUC Ki = 0.91 uM 435 C19 H18 N4 O3 S Cc1cc(cc(c....
107 4HXL ic50 = 2.2 uM 1A9 C22 H25 N3 O4 S3 c1cc(sc1)S....
108 6CIY ic50 = 0.41 uM F3J C34 H42 N8 O3 CN1CCN(CC1....
109 5D3L Kd = 0.88 uM 57F C21 H29 N3 O5 S CCc1c(c([n....
110 4A9L - P9L C14 H19 N3 O4 S CN1Cc2cc(c....
111 4XYA Kd = 1370 nM 43S C13 H8 Br N5 O c1coc2c1cc....
112 4C66 - H4C C17 H16 Cl N4 S CCc1cc2c(s....
113 4O76 ic50 = 0.13 uM 1M3 C26 H35 N7 O2 S Cc1cnc(nc1....
114 5LJ2 ic50 = 16 uM 6XW C25 H32 N6 O4 S CC1=Cc2c(c....
115 5I80 ic50 = 0.092 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
116 4O75 ic50 = 21 uM 2RC C23 H26 F N6 O9 P CC1(C(=O)N....
117 5NNF - PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU n/a n/a
118 3ZYU ic50 = 0.1 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
119 4Z1Q ic50 = 0.015 uM 558 C23 H21 Cl N6 Cc1nnc2n1-....
120 5IGK Kd = 41.8 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
121 5Y1Y ic50 = 0.98 uM HNQ C9 H6 N2 O3 c1cc2c(ccc....
122 5KDH Ki = 0.37 uM 6RX C18 H17 N3 O4 CCN1C2=C([....
123 4PS5 ic50 = 0.29 uM 2TA C27 H36 N6 O3 S Cc1cnc(nc1....
124 5D24 Kd = 5.8 uM L26 C18 H21 N3 O4 CCc1c(c([n....
125 5ACY Kd = 6.4 nM 9S3 C30 H35 N3 O C[C@H]1C[C....
126 5HCL ic50 = 6 mM 5Y9 C4 H9 N O CC(=O)N(C)....
127 5COI ic50 = 2.58 uM 55K C20 H22 N2 O5 S CCN1c2ccc(....
128 5Y8Y ic50 = 0.13 uM 8PX C16 H15 Br N2 O5 S Cc1c2cc(c(....
129 4HXM ic50 = 0.79 uM 1A8 C17 H17 N3 O4 S3 CCCC(=O)Nc....
130 5F62 Kd = 6.8 nM 5W1 C26 H33 Cl F N7 O2 S Cc1cnc(nc1....
131 5D3S Kd = 1.3 uM 579 C20 H24 F N3 O5 S CCc1c(c([n....
132 4LYW Kd = 237 nM 21Q C20 H27 N3 O5 S CCc1c(c([n....
133 4HBV ic50 = 23 uM 15E C9 H9 Br N2 O CN1Cc2cc(c....
134 5LUU Kd = 8.63 uM 77X C15 H17 N3 O CCC(=O)N1C....
135 4YH3 ic50 = 26 uM Y80 C24 H20 N2 O3 COc1ccc(cc....
136 6CZV ic50 = 0.23 uM FOY C17 H16 N2 O2 Cc1c(c(on1....
137 4X2I ic50 = 0.35 uM 3X0 C18 H17 Cl N4 Cc1nnc2n1-....
138 6CJ1 ic50 = 6.31 uM FND C34 H44 N8 O3 CC[C@H](C)....
139 5F5Z Kd = 86 nM 5VY C26 H35 N7 O2 S Cc1cnc(nc1....
140 6FNX ic50 = 0.00000001 M DYZ C14 H14 N4 O2 CCn1cnc2c1....
141 4HBY ic50 = 4.4 uM 13F C15 H15 N3 O3 S CN1Cc2cc(c....
142 5D3J Kd = 5.7 uM L33 C20 H27 N3 O4 S CCc1c(c([n....
143 3MUL - GLY GLY BTK ALA PRO ARG LYS GLN n/a n/a
144 4LR6 ic50 = 33 uM 1XA C10 H10 N2 O Cc1c(c(on1....
145 5AD3 Kd = 7.9 nM K6K C26 H30 N10 O3 CN(CCOc1cc....
146 4PCI ic50 = 7.5 uM 2NJ C16 H16 N2 O CN1c2ccccc....
147 5D3T Kd = 12 uM 56Y C19 H23 N3 O3 CCc1c(c([n....
148 5LJ1 ic50 = 6.3 uM 6XX C28 H35 F2 N5 O3 Cc1cc(cnc1....
149 4O70 ic50 = 19 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
150 4XY9 Kd = 7651 nM 43U C12 H10 Br N5 O COc1ccc(cc....
151 3MXF - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
152 5CFW Kd = 0.78 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
153 5A5S ic50 = 1.3 uM NP8 C20 H23 N5 O2 CC1=Cc2c(c....
154 4UIY ic50 = 2.512 uM 5V2 C21 H20 F3 N3 O3 S2 CN1C=C(c2c....
155 4LZR Kd = 20 uM LOC C22 H25 N O6 CC(=O)N[C@....
156 4BW1 ic50 = 1.26 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
157 4MEN - 25K C15 H17 N5 Cc1ccc(cc1....
158 6CIS ic50 = 0.3 uM X26 C37 H48 N8 O3 CC(C)Oc1cc....
159 6CKR ic50 = 0.05 uM F5V C21 H20 N4 O3 S Cn1cc(cn1)....
160 4UIZ ic50 = 0.1995 uM N1D C22 H25 N3 O6 S2 CN1C=C(c2c....
161 5KJ0 ic50 = 130 nM 6TB C29 H41 N7 O3 CC[C@@H]1C....
162 4KV1 - THR PHE ALY SER ILE MET LYS n/a n/a
163 5EGU ic50 = 5 uM 5NQ C23 H32 N8 O2 S CCCCc1c(nc....
164 5Y8Z ic50 = 0.62 uM 8Q3 C16 H15 Br N2 O4 S Cc1cc2c(cc....
165 4BW3 ic50 = 501 nM 9BM C25 H26 N4 O4 Cc1c(c(on1....
166 3U5K - 08J C18 H13 Cl F N3 Cc1ncc2n1-....
167 6FGH - 6RZ C10 H16 N2 O2 S Cc1c(cccn1....
168 6FG6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
169 6FGG ic50 = 88 uM D9B C18 H20 N4 O4 CN1C=C(C=C....
170 5MGJ Kd = 51 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
171 6FGV - D9T C14 H21 N3 O2 CN1C=C(C=C....
172 6FGL ic50 = 24 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
173 5OR8 - JR4 C17 H18 F N3 O3 S Cc1cc2c(cc....
174 5FE0 - ALY C8 H16 N2 O3 CC(=O)NCCC....
175 5LVR Kd = 250 uM 78Y C10 H10 N4 O Cc1c(nn(n1....
176 5FDZ Kd = 6.8 uM 5X0 C21 H24 N2 O5 CNC(=O)c1c....
177 5FE1 - 12Q C10 H9 N O CN1c2ccccc....
178 5FE6 Kd = 6910 uM 5WZ C9 H16 N2 O C1CC1C(=O)....
179 5FE2 - 5WV C9 H9 N O CN1Cc2cccc....
180 5FE7 Kd = 488 uM 5WU C10 H14 N2 O2 Cc1c2c(n(n....
181 5FE8 - 5WT C13 H14 N2 O2 CC1=CC(=O)....
182 5FE4 - 5WY C9 H9 N O3 c1cc(c2c(c....
183 5FE9 Kd = 20.98 uM 5WS C12 H14 N2 O3 S CC1=CC(=O)....
184 5FE5 - 2QC C9 H9 N3 S c1cc(ccc1C....
185 5MKX ic50 = 20 uM 82I C6 H8 Cl N3 O CNC1=C(C(=....
186 5LVQ Kd = 73 uM 2LX C13 H17 N O3 CNC(=O)c1c....
187 5FE3 - 5WX C8 H8 N2 O2 COc1cccc2c....
188 6C7Q - EO1 C25 H23 N7 O2 Cc1c(c(on1....
189 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
190 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
191 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
192 3QZS Kd = 99 uM LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
193 3QZT - LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL n/a n/a
194 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
195 5XHK - LDR C13 H9 N O c1ccc2c(c1....
196 5O3D - 9J5 C23 H23 Cl N4 O3 CC[C@H]([C....
197 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
198 5O3G - 9J8 C25 H26 Cl N5 O2 CCNC(=O)[C....
199 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
200 5O3I - 9HN C27 H29 Cl N4 O3 Cc1nnc2n1-....
201 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
202 5O3B - 9HZ C24 H23 Cl N4 O3 Cc1nnc2n1-....
203 5O3E - 9HW C23 H24 Cl N5 O2 CCNC(=O)[C....
204 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
205 5O39 - 31O C22 H21 Cl N4 O3 Cc1nnc2n1-....
206 5O3H - 9HQ C23 H24 Cl N5 O2 CCNC(=O)[C....
207 5O3C - 9J2 C22 H21 Cl N4 O3 Cc1nnc2n1-....
208 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
209 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
210 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
211 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
212 5O3F - 9HT C24 H26 Cl N5 O2 CC[C@H]([C....
213 4FLP Kd = 190 nM JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
214 4KCX Kd = 37 uM 1QK C21 H29 N6 O2 CCc1cnn2c1....
215 4UYH ic50 = 0.1995 uM 9S3 C30 H35 N3 O C[C@H]1C[C....
216 4A9H - TVP C12 H15 N O C[C@H]1CCc....
217 4A9F - MB3 C5 H9 N O CN1CCCC1=O
218 4ALG ic50 = 0.5 uM 1GH C23 H21 N5 O3 Cc1c(c(on1....
219 2YEK ic50 = 32.5 nM EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
220 2YDW ic50 = 29.9 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
221 4A9J - TYL C8 H9 N O2 CC(=O)Nc1c....
222 4A9M ic50 = 0.5 uM P9M C17 H22 N2 O3 S Cc1ccc(cc1....
223 4ALH - A9P C11 H11 N O Cc1c(c(on1....
224 4A9E - 3PF C9 H10 N2 O CN1Cc2cccc....
225 4A9O - A9O C12 H13 N O CCc1c(c(no....
226 4AKN ic50 = 0.79 uM S5B C25 H25 N3 O3 Cc1c(c(on1....
227 4A9N ic50 = 1.5 uM A9N C15 H16 N2 O3 S Cc1ccc(cc1....
228 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
229 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
230 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
231 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
232 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
233 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
234 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
235 5I8B ic50 = 0.11 uM 69F C23 H22 N2 O2 C[C@@H]1CC....
236 5I8G ic50 = 0.03 uM 69E C22 H22 N6 O C[C@@H]1CC....
237 5N18 Kd = 2.1 uM 8HZ C21 H19 N3 O Cc1ccc(cc1....
238 5MLJ Ki = 1.4 nM 9ST C17 H21 Br N4 O CN1C[C@H](....
239 6AXQ ic50 = 99000 nM C2Y C10 H9 N O2 COC(=O)c1c....
240 5DBM ic50 = 0.35 uM 58N C17 H22 N4 O C[C@@H]1CC....
241 5LPM Kd = 2.77 uM 71Y C20 H23 Cl N2 O3 CCc1c(c([n....
242 5NRW - 96N C21 H22 N2 O2 CCc1c(c([n....
243 3P1D - MB3 C5 H9 N O CN1CCCC1=O
244 5LPJ Kd = 10.1 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
245 6FQO ic50 = 0.14 uM E2T C26 H24 N2 O6 CCOc1ccc(c....
246 4TQN Kd = 0.77 uM UL4 C18 H17 N O5 CCOc1ccc(c....
247 6FRF ic50 = 0.04 uM E3T C26 H24 N2 O5 CCOc1ccc(c....
248 5TB6 Kd = 1.53 uM 77X C15 H17 N3 O CCC(=O)N1C....
249 5MQK - QPR C11 H11 N O CC(=O)c1cn....
250 5MQG - F31 C9 H11 N O2 CC(=O)c1cc....
251 5I83 ic50 = 4.1 uM 68Y C18 H20 N2 O2 C[C@@H]1CC....
252 4A9K - TYL C8 H9 N O2 CC(=O)Nc1c....
253 5I86 ic50 = 0.53 uM 69A C18 H19 N3 O2 C[C@@H]1CC....
254 6FR0 ic50 = 0.146 uM E3H C27 H26 N2 O6 CCN1C(=O)C....
255 5NU5 Kd = 0.47 uM 99E C21 H22 N2 O4 CCc1c(c([n....
256 5LPK Kd = 3.06 uM XDM C17 H19 Cl N2 O2 CCc1c(c([n....
257 5MME Kd = 1.4 uM 8Q6 C20 H21 N O6 CCOc1ccc(c....
258 5I89 ic50 = 0.033 uM 69B C21 H22 N4 O C[C@@H]1CC....
259 5NU3 Kd = 0.23 uM 99E C21 H22 N2 O4 CCc1c(c([n....
260 5OWK - 7MX C9 H10 Cl N O3 CCOC(=O)C1....
261 6AY5 ic50 = 69 nM C3V C22 H20 F2 N4 O S Cn1cc(cn1)....
262 5LPL Kd = 12 uM 71X C20 H23 Cl N2 O3 CCc1c(c([n....
263 6FQU ic50 = 2.2 uM E3B C21 H23 F2 N O2 CCOc1ccc(c....
264 6DMK - 2LL C26 H30 N4 O2 Cc1c(c(on1....
265 5MMG ic50 = 7.7 uM UT0 C19 H20 N2 O4 S CCOc1ccc(c....
266 5MPN ic50 = 0.059 uM YE5 C17 H16 N4 O2 CCOc1ccc(c....
267 5J0D Kd = 134 nM 6F9 C27 H35 N3 O5 CCC(=O)N1C....
268 6AY3 ic50 = 9.5 nM C3J C24 H23 F2 N5 O CNC(=O)c1c....
269 5MPK ic50 = 0.015 uM 0BC C21 H18 N6 O3 S CCOc1ccc(c....
270 5CGP Kd = 0.12 uM 53W C27 H32 N4 O3 Cc1c(c(on1....
271 4BJX ic50 = 22 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
272 4UYD ic50 = 79.4 uM V1T C10 H11 N3 O2 CN1c2ccc(c....
273 4XUB ic50 = 1.07 uM 43D C19 H18 N8 Cc1cn(nn1)....
274 4XUA ic50 = 26 uM 43C C21 H18 N6 Cc1cn(nn1)....
275 5MGF Kd = 54 uM 7MW C9 H11 N O3 CCC(=O)c1c....
276 5E9I - F60 C8 H7 N O c1cc(cc2c1....
277 6FGT - D9T C14 H21 N3 O2 CN1C=C(C=C....
278 4NRB ic50 = 38 uM 2LX C13 H17 N O3 CNC(=O)c1c....
279 6FH6 - D8Q C9 H13 N3 O2 CN1C=C(C=C....
280 5MGG - 7MU C7 H7 Cl N2 O CNC(=O)c1c....
281 5ORB - JR6 C16 H19 N3 O2 S Cn1c(c2c(n....
282 4NRC ic50 = 241 uM 2LY C8 H9 N O3 S CNC(=O)c1c....
283 6FH7 - EN2 C17 H18 F N3 O3 CN1C=C(C=C....
284 5E9K - 5KX C3 H3 Cl N2 c1cnc([nH]....
285 4NRA Kd = 65 uM 2LW C13 H13 Cl N2 O CC(=O)N1CC....
286 5MGE Kd = 87 uM 7MX C9 H10 Cl N O3 CCOC(=O)C1....
287 4NR9 - ALY C8 H16 N2 O3 CC(=O)NCCC....
288 5E9L - 6AI C7 H7 N3 c1cc2cn[nH....
289 5OR9 Kd = 88 uM JR5 C18 H21 F N4 O3 S Cn1c(c2c(n....
290 5E74 Kd = 39 uM 5KH C25 H19 F3 N2 O3 Cc1ccc(cc1....
291 5E9M - BAE C6 H13 N O CC(C)(C)C(....
292 6FGU - D9Q C13 H19 N3 O2 CN1C=C(C=C....
293 5DYX - ADE C5 H5 N5 c1[nH]c2c(....
294 5DYU - MZ0 C4 H6 N2 O c1c([nH]cn....
295 5E73 Kd = 23 uM UO1 C19 H18 N2 O3 Cc1ccc(cc1....
296 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
297 5TPX Kd = 280 nM 7H7 C21 H24 N6 Cc1nnc2n1n....
298 5WUU ic50 = 0.81 uM 7UU C18 H18 N2 O3 S CN(CCCNC1=....
299 5N17 Kd = 4.8 uM 8FK C19 H18 N2 O3 S CN1c2ccc(c....
300 5N16 Kd = 5 uM 8FN C22 H15 N5 O2 S c1ccc2c(c1....
301 5XXH ic50 = 6.8 uM E0D C18 H20 N2 O4 CC(=O)c1cn....
302 5ML0 - P2L C11 H17 Cl N4 O CN1CCC[C@H....
303 5W0L ic50 = 1.1 nM 9UD C27 H32 F2 N6 O2 CC(=O)N1CC....
304 5W0F ic50 = 16 nM 9U7 C25 H30 N6 O2 CC(=O)N1CC....
305 5W0E ic50 = 0.94 nM 9U4 C27 H33 F2 N7 O2 CNC(=O)N1C....
306 5W0Q ic50 = 18 uM 9UG C12 H16 N2 O2 Cc1ccc2c(c....
307 5W0I ic50 = 1.4 nM 9UA C26 H30 F2 N6 O2 CC(=O)N1CC....
308 5VOM ic50 = 0.79 uM 9GY C24 H23 N3 O4 C[C@H]1CN(....
309 2RI7 - ALA ARG THR MLY GLN THR ALA ARG LYS n/a n/a
310 3AQA - BYH C17 H16 N4 S2 CN1c2ccccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 43D; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 43D 1 1
2 43C 0.705128 0.934783
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XUB; Ligand: 43D; Similar sites found with APoc: 64
This union binding pocket(no: 1) in the query (biounit: 4xub.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5OWC AYZ None
2 6G5J EM8 None
3 3KP6 SAL None
4 3R35 4CO None
5 4OHU 2TK None
6 4OHU NAD None
7 4K26 NDP None
8 3QLM PLM 2.5641
9 2FR6 CTN 2.5641
10 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 2.5641
11 5AAV GW5 3.4188
12 2QE4 JJ3 3.4188
13 3F3E LEU 3.4188
14 4PTN PYR 3.4188
15 2A3I C0R 3.4188
16 5L7G 6QE 3.4188
17 5MWY YNU 3.4188
18 1CDO NAD 3.4188
19 4UDB CV7 3.4188
20 2BJ4 OHT 3.4188
21 5HCV 60R 3.4188
22 1Z6Z NAP 4.2735
23 3NC9 TR3 4.2735
24 4KVL PLM 5.12821
25 1XF1 CIT 5.12821
26 2ZWS PLM 5.12821
27 3EYK EYK 5.12821
28 4K49 HFQ 5.12821
29 1UP7 NAD 5.12821
30 2XG5 EC5 5.98291
31 2XG5 EC2 5.98291
32 3RUV ANP 5.98291
33 3UA1 08Y 5.98291
34 1SR7 MOF 5.98291
35 3MYZ TFX 6
36 4I3V NAD 6.83761
37 4WGF HX2 6.83761
38 3B2Q AES 7.69231
39 4COL DTP 7.69231
40 4NKW PLO 7.69231
41 2Q2V NAD 7.69231
42 2E2R 2OH 7.69231
43 2GAG FOA 8.08081
44 5TDF ADE 8.54701
45 4ITH RCM 8.54701
46 5H6S HDH 9.40171
47 5MZI FYK 9.40171
48 5XET ME8 9.40171
49 5K7K 6RJ 9.40171
50 3AB1 FAD 11.1111
51 2Z9I GLY ALA THR VAL 11.1111
52 3C88 ARG ARG GLY CYS NH2 13.6752
53 1HFE CYS 14.5299
54 4Q9M FPP 16.2393
55 3WFD AXO 17.9487
56 4URG C2E 18.8034
57 4URS C2E 22.2222
58 5LJ0 6XX 27.3504
59 3UVD MB3 29.9145
60 5IGL BMF 40.1709
61 5MG2 7M8 40.1709
62 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 40.1709
63 4YC9 4C1 44.4444
64 6DF7 G9V 44.4444
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