Receptor
PDB id Resolution Class Description Source Keywords
5UOO 1.69 Å NON-ENZYME: OTHER BRD4 BROMODOMAIN 2 IN COMPLEX WITH CD161 HOMO SAPIENS BROMODOMAIN TRANSCRIPTION
Ref.: STRUCTURE-BASED DISCOVERY OF 4-(6-METHOXY-2-METHYL-4-(QUINOLIN-4-YL)-9H-PYRIMIDO 5-B]INDOL-7-YL)-3,5-DIMETHYLISOXAZOLE (CD161) AS A AND ORALLY BIOAVAILABLE BET BROMODOMAIN INHIBITOR. J. MED. CHEM. V. 60 3887 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8FV A:501;
Valid;
Atoms found LESS than expected: % Diff = 0;
ic50 = 7.2 nM
435.477 C26 H21 N5 O2 Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JWM 1.71 Å NON-ENZYME: OTHER BIVALENT BET BROMODOMAIN INHIBITION HOMO SAPIENS BIVALENT-LIGAND BROMODOMAIN INHIBITOR TRANSCRIPTION-TRANSINHIBITOR COMPLEX
Ref.: DESIGN AND CHARACTERIZATION OF BIVALENT BET INHIBIT NAT.CHEM.BIOL. V. 12 1089 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 6C7Q - EO1 C25 H23 N7 O2 Cc1c(c(on1....
2 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
3 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
4 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
2 6C7Q - EO1 C25 H23 N7 O2 Cc1c(c(on1....
3 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
4 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
5 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
6 5O3A - 31P C23 H23 Cl N4 O3 CC[C@H]([C....
7 5XHK - LDR C13 H9 N O c1ccc2c(c1....
8 5O3D - 9J5 C23 H23 Cl N4 O3 CC[C@H]([C....
9 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
10 5O3G - 9J8 C25 H26 Cl N5 O2 CCNC(=O)[C....
11 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
12 5O3I - 9HN C27 H29 Cl N4 O3 Cc1nnc2n1-....
13 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
14 5O3B - 9HZ C24 H23 Cl N4 O3 Cc1nnc2n1-....
15 5O3E - 9HW C23 H24 Cl N5 O2 CCNC(=O)[C....
16 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
17 5O39 - 31O C22 H21 Cl N4 O3 Cc1nnc2n1-....
18 5O3H - 9HQ C23 H24 Cl N5 O2 CCNC(=O)[C....
19 5O3C - 9J2 C22 H21 Cl N4 O3 Cc1nnc2n1-....
20 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
21 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
22 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
23 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
24 5O3F - 9HT C24 H26 Cl N5 O2 CC[C@H]([C....
25 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
26 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
27 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
28 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
29 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
30 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
31 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
32 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
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: 8FV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8FV 1 1
2 EO1 0.486726 0.796296
3 EO4 0.423729 0.767857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JWM; Ligand: 6ON; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5jwm.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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