Receptor
PDB id Resolution Class Description Source Keywords
5TNT 1.4 Å EC: 3.4.21.22 DISCOVERY OF NOVEL AMINOBENZISOXAZOLE DERIVATIVES AS ORALLY FACTOR IXA INHIBITORS HOMO SAPIENS SERINE PROTEINASE BLOOD COAGULATION COAGULATION FACTOR HY2 HYDROLASE INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITCOMPLEX
Ref.: DISCOVERY OF NOVEL AMINOBENZISOXAZOLE DERIVATIVES A AVAILABLE FACTOR IXA INHIBITORS. BIOORG. MED. CHEM. LETT. V. 27 2622 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:302;
Part of Protein;
none;
submit data
22.99 Na [Na+]
7GQ A:301;
Valid;
none;
ic50 = 4.9 nM
499.353 C22 H20 Cl2 N8 O2 Cc1nc...
NHE A:303;
Invalid;
none;
submit data
207.29 C8 H17 N O3 S C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EGM 1.84 Å EC: 3.4.21.22 DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AND SELECTI INHIBITORS HOMO SAPIENS SERINE PROTEINASE BLOOD COAGULATION COAGULATION FACTOR HYHYDROLASE INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR
Ref.: DEVELOPMENT OF A NOVEL TRICYCLIC CLASS OF POTENT AN SELECTIVE FIXA INHIBITORS. BIOORG.MED.CHEM.LETT. V. 25 5437 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
2 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
3 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
4 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
5 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
6 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
2 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
3 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
4 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
5 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
6 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
50% Homology Family (119)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IIT ic50 = 9.5 nM D14 C26 H29 Cl N6 O3 S C[N@@]1Cc2....
2 2Q1J ic50 = 0.0008 uM FXI C28 H29 Cl F N3 O4 S CCCCN(C(=O....
3 2VVC - LZF C23 H22 Cl F N4 O4 S CO[C@H]1C[....
4 3KQC Ki = 2.2 nM LGK C28 H21 F3 N6 O4 S CS(=O)(=O)....
5 2P95 Ki = 0.43 nM ME5 C22 H20 Cl N3 O3 S c1cc(ccc1C....
6 2Y5F Ki = 2 nM XWG C25 H32 Cl N4 O4 S c1cc(sc1c2....
7 2W26 Ki = 0.4 nM RIV C19 H18 Cl N3 O5 S c1cc(ccc1N....
8 2XC4 Ki = 0.009 uM IVK C25 H21 Cl F4 N4 O3 c1cc(ccc1N....
9 3FFG Ki = 0.84 nM FFG C32 H28 F3 N7 O3 c1ccc(c(c1....
10 2P3U - 663 C23 H18 Cl3 N5 O3 S Cn1ccnc1Cc....
11 2FZZ Ki = 30 pM 5QC C31 H27 F3 N6 O3 c1ccc(c(c1....
12 3KQE Ki = 8.1 nM LGM C32 H31 N7 O2 Cc1c2c(n(n....
13 2P93 Ki = 1.5 nM ME1 C19 H16 Cl N3 O3 S c1cc(ccc1C....
14 3M37 - M37 C24 H19 F4 N5 O3 S c1ccc(c(c1....
15 2W3K ic50 = 0.08 nM L1D C29 H24 Cl F N4 O4 c1ccc(cc1)....
16 1MQ6 Ki = 7 pM XLD C23 H20 Cl3 N5 O4 S CN(Cc1csc(....
17 2VWM - LZI C27 H27 Cl F N5 O4 S c1cc(c(cc1....
18 1Z6E Ki = 0.19 nM IK8 C24 H20 F4 N8 O2 CN(C)Cc1nc....
19 2BQ7 Ki = 89 nM IID C25 H31 N3 O2 CC(C)N1CCC....
20 5K0H - 6PK C27 H31 N5 O5 S [H]/N=C(c1....
21 3KL6 ic50 = 0.00000001 M 443 C22 H26 Cl N3 O5 S c1cc(cc2c1....
22 2XBV Ki = 7 nM XBV C24 H21 Cl F3 N5 O3 c1cc(c(cc1....
23 2RA0 Ki = 15.9 nM JNJ C27 H22 F2 N8 O2 CN(C)Cc1nc....
24 2BOK Ki = 0.28 uM 784 C22 H32 N5 O2 C[N+](C)(C....
25 2XBY - 63C C26 H25 Cl F N5 O4 CNC(=O)CN1....
26 2W3I ic50 = 0.1 nM L1C C28 H22 Cl F2 N5 O4 c1cc(ccc1N....
27 2PR3 ic50 = 0.16 nM 237 C26 H25 Cl F N3 O5 S CO[C@@H]1C....
28 2VWL - LZH C23 H22 Cl F N4 O4 S c1cc(c(cc1....
29 2P3T Ki = 0.005 nM 993 C23 H19 Cl3 N6 O3 S CNc1nccn1C....
30 3LIW Ki = 0.025 uM RUP C29 H37 N5 O2 c1ccc(cc1)....
31 3Q3K ic50 = 7.4 nM D90 C23 H20 Cl N5 O2 S C[N@@]1CCc....
32 2PHB ic50 = 0.32 nM 230 C24 H22 Cl F N4 O4 CO[C@@H]1C....
33 2Y5G Ki = 146 nM FJD C22 H28 Cl N4 O3 S C[N+](C)(C....
34 2XC5 Ki = 0.062 uM OYJ C24 H21 Cl F2 N4 O5 S CS(=O)(=O)....
35 2XBW Ki = 0.01 uM 455 C23 H21 Cl F N5 O5 S c1cc(ccc1N....
36 3CS7 Ki = 0.021 nM LG0 C28 H29 F3 N4 O2 COc1ccc(cc....
37 2EI6 ic50 = 753 nM D92 C23 H26 Cl N5 O2 S C[N@@]1CCc....
38 2XC0 Ki = 0.192 uM 8NC C25 H24 F2 N4 O6 S COc1ccc(cc....
39 2JKH Ki = 9 nM BI7 C22 H28 Cl N4 O3 S C[N](C)(C)....
40 3M36 - M35 C25 H20 F4 N4 O3 S CS(=O)(=O)....
41 3KQB Ki = 0.5 nM LGJ C26 H18 F4 N6 O4 S CS(=O)(=O)....
42 2VWO - LZG C22 H19 Cl F2 N4 O3 S c1cc(c(cc1....
43 1FJS Ki = 0.11 nM Z34 C25 H24 F2 N6 O5 [H]/N=C(c1....
44 2D1J - D01 C20 H17 Cl N4 O4 S2 c1cc2c(cc(....
45 2EI7 ic50 = 16 nM D93 C23 H26 Cl N5 O2 S C[N@@]1CCc....
46 2P16 Ki = 0.08 nM GG2 C25 H25 N5 O4 COc1ccc(cc....
47 2Y5H Ki = 1620 nM Y5H C22 H28 Cl N4 O3 S C[N+](C)(C....
48 1MQ5 Ki = 1 nM XLC C24 H23 Cl3 N4 O2 S CN1CCN(CC1....
49 2VWN - H25 C22 H20 Cl F N4 O4 S c1cc(c(cc1....
50 2XBX Ki = 0.015 uM RR8 C24 H22 Cl F N4 O5 S CS(=O)(=O)....
51 2VVU - H22 C22 H20 Cl F N4 O3 S c1cc(c(cc1....
52 2P94 Ki = 0.67 nM ME4 C27 H25 Cl N4 O3 c1cc(ccc1C....
53 2VVV - H21 C20 H14 Cl F N6 O3 S c1cc(c(cc1....
54 2G00 Ki = 0.18 nM 4QC C29 H26 F3 N5 O2 CN(C)Cc1cc....
55 1V3X ic50 = 24 nM D76 C23 H24 Cl N5 O4 S2 C[N@@]1CCc....
56 3CEN Ki = 5.5 nM FXA C23 H17 Cl N4 O4 S c1ccc(c(c1....
57 2BOH Ki = 3 nM IIA C25 H27 Cl N4 O2 S CC(C)N1CCC....
58 2J38 Ki = 47 nM GS5 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
59 1F0R Ki = 22 nM 815 C21 H19 N5 O3 S2 c1cc2c(cc(....
60 2Y7Z Ki = 2 nM C0Z C25 H26 Cl N3 O3 S CN(C)[C@H]....
61 1NFX Ki = 3 nM RDR C22 H21 Cl N4 O4 S2 c1cc(cc2c1....
62 2VH6 Ki = 0.2 nM GSV C23 H22 Cl F N2 O5 S3 CS(=O)(=O)....
63 2Y81 Ki = 2 nM 931 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
64 1NFY Ki = 1.3 nM RTR C20 H19 Cl N4 O3 S2 c1cc(ccc1C....
65 2J4I Ki = 1 nM GSJ C23 H31 Cl N4 O6 S2 CC(C)N(CCN....
66 2UWO Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
67 2Y80 Ki = 9 nM 439 C25 H26 Cl N3 O3 S CN(C)[C@@H....
68 2UWL Ki = 4 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
69 2WYJ Ki = 1 nM 898 C20 H23 Cl F N3 O3 S2 C[C@@H](c1....
70 2UWP Ki = 154 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
71 4Y76 - 4O1 C25 H32 Cl N5 O5 S C[C@@H](C(....
72 2J34 Ki = 15 nM GS6 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
73 1F0S Ki = 18 nM PR2 C19 H17 N5 O3 S2 c1cc2c(cc(....
74 1NFW Ki = 1.1 nM RRR C18 H17 Cl N4 O3 S2 c1cc(sc1C=....
75 2J95 Ki = 4 nM GSX C19 H22 Cl N3 O5 S3 C[C@@H](C(....
76 5TQG Ki = 0.24 nM 7KS C34 H34 F3 N5 O5 S C[C@@H]1CC....
77 4X8V Ki = 130 nM 3Z9 C34 H40 N4 O8 S CC(C)S(=O)....
78 4X8T Ki = 8.9 mM 3Z8 C9 H8 Cl N O c1cc2c(cc1....
79 5TQE Ki = 190 nM 7KQ C31 H31 N5 O5 S CN1Cc2cc(c....
80 4JZE ic50 = 0.007 uM 1NK C30 H31 N5 O6 CC(C)(C)[C....
81 1W7X Ki = 0.004 uM 413 C31 H30 N4 O5 COc1cc(ccc....
82 4X8U Ki = 3.5 mM 3ZB C9 H6 Cl N O2 c1cc2c(cc1....
83 4JYU Ki = 10 nM 1OK C28 H30 N4 O5 S CCOc1cc(cc....
84 4ISI Ki = 7.3 nM 1GG C24 H31 Cl N6 O2 [H]/N=C(/c....
85 4JZD ic50 = 0.005 uM 1NJ C28 H31 N5 O6 [H]/N=C(c1....
86 5I46 - 67O C30 H30 F N5 O4 Cc1cc2ccc1....
87 4X8S Ki = 13 mM 3Z7 C7 H7 Br O2 COc1cc(ccc....
88 5L2Z Ki = 0.06 nM 70C C37 H40 F N5 O5 Cc1cc2ccc1....
89 5U6J Ki = 23 nM 82J C31 H36 N4 O6 S CCc1cc2ccc....
90 4ZXY Ki = 920 nM 4T1 C28 H27 N5 O2 c1cc2cc(c1....
91 5L2Y Ki = 0.14 nM 70D C35 H36 F N5 O5 Cc1cc2ccc1....
92 4JYV Ki = 17 nM 1OJ C28 H30 N4 O7 S2 CCOc1cc(cc....
93 4YT7 Ki = 1.7 nM 4K1 C29 H31 F N6 O3 [H]/N=C(c1....
94 4NA9 Ki = 41 nM 1T7 C29 H26 N4 O2 [H]/N=C(c1....
95 4JZF ic50 = 0.175 uM 1NL C28 H30 N4 O7 CC(C)(C)[C....
96 5TQF Ki < 5 nM 7KR C31 H31 N5 O4 S CN1Cc2cc(c....
97 2BZ6 Ki = 0.081 uM 346 C21 H24 F N3 O5 [H]/N=C(c1....
98 4ISH Ki = 1.9 nM 1GE C31 H27 N3 O4 [H]/N=C(c1....
99 4YT6 Ki = 11 nM 4JY C28 H30 F N5 O2 [H]/N=C(c1....
100 5L30 - 70A C34 H35 N9 O3 Cc1cc2ccc1....
101 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
102 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
103 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
104 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
105 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
106 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
107 3K9X ic50 = 4 nM MBM C28 H32 N6 O4 Cc1cc2cc(c....
108 1G2L Ki = 57 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
109 3SW2 ic50 = 13 nM FI1 C28 H29 Cl N4 O5 S c1cc(cc2c1....
110 1XKB Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
111 1XKA Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
112 4BTU ic50 = 0.5 nM 6XS C24 H28 Cl2 F N5 O5 S2 CN1CCN(CC1....
113 4BTI ic50 = 0.2 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
114 3HPT ic50 = 12 nM YET C23 H28 N6 O3 Cc1cc2cc(c....
115 3ENS ic50 = 8.9 nM ENS C25 H29 Cl N6 O4 COC(=O)C(=....
116 1WU1 ic50 = 18 nM D91 C26 H27 Cl N6 O3 S CC(C)C[C@@....
117 4A7I Ki = 0.002 uM A7I C15 H24 Cl N3 O3 S2 CC(C)N1CCC....
118 1YGC Ki = 0.35 nM 905 C25 H28 F N5 O6 S [H]/N=C(/c....
119 1KLI - BEN C7 H8 N2 [H]/N=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7GQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7GQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EGM; Ligand: 5NY; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 5egm.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.007908 0.40608 3.40426
2 5BSR COA 0.03477 0.40208 4.83871
3 5BSR AMP 0.02274 0.40096 4.83871
4 1COY FAD 0.01957 0.40399 8.06452
5 1COY AND 0.03331 0.40362 8.06452
6 4Z24 FAD 0.02242 0.40212 11.2903
7 1HPG BOC ALA ALA PRO GLU 0.001454 0.44927 20.3209
8 4SGA ACE PRO ALA PRO PHE 0.002393 0.40007 29.2818
9 3N7O N7O 0.000001241 0.57005 48.2301
10 5FAH 5VT 0.000001659 0.55208 48.6607
11 1OSS BEN 0.0000002759 0.50876 48.8789
12 5A8Y VBM 0.00007019 0.47738 49.5413
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