Receptor
PDB id Resolution Class Description Source Keywords
3lc3 1.9 Å EC: 3.4.21.22 BENZOTHIOPHENE INHIBITORS OF FACTOR IXA HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX PEPTIDASE S1 BLOOD COAGULATION CALCIUM CLEAVAGE ON PAIR OF BASIC RESIDUES DISEASE MUTATION DISULFIDE BOND EGF-LIKE DOMAIN GAMMA- CARBOXYGLUTAMIC ACID GLYCOPROTEIN HEMOPHILIA HYDROLASE HYDROXYLATION PHARMACEUTICAL PHOSPHOPROTEIN POLYMORPHISM PROTEASE SECRETED SERINE PROTEASE SULFATION ZYMOGEN HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STUDIES OF BENZOTHIOPHENE TEMPLATE AS POTENT FACTOR IXA (FIXA) INHIBITORS IN THROMBOSIS. J.MED.CHEM. V. 53 1465 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:246;
C:246;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
IYX A:1;
A:2;
C:1;
C:2;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 5.9 uM
314.402 C17 H18 N2 O2 S COc1c...
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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6X5P ic50 = 30 nM UQD C18 H16 Cl N5 O [H]/N=C(c1....
2 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
3 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
4 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
5 6X5L ic50 = 44 nM UQG C18 H17 N5 O [H]/N=C(c1....
6 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
7 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
8 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6X5P ic50 = 30 nM UQD C18 H16 Cl N5 O [H]/N=C(c1....
2 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
3 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
4 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
5 6X5L ic50 = 44 nM UQG C18 H17 N5 O [H]/N=C(c1....
6 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
7 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
8 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
9 6MV4 - PBZ C7 H10 N3 c1cc(ccc1C....
50% Homology Family (129)
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 = 3.5 nM 443 C22 H26 Cl N3 O5 S c1cc(cc2c1....
22 2XBV Kd = 3.7 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 = 16 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 6X5P ic50 = 30 nM UQD C18 H16 Cl N5 O [H]/N=C(c1....
58 4ZAE Ki = 3.6 nM 4M1 C26 H22 Cl2 N6 O Cc1cc2c(cc....
59 5TNT ic50 = 4.9 nM 7GQ C22 H20 Cl2 N8 O2 Cc1ncn(n1)....
60 5EGM Ki = 2.4 nM 5NY C29 H24 Cl N9 O Cc1ccc2c(c....
61 6X5L ic50 = 44 nM UQG C18 H17 N5 O [H]/N=C(c1....
62 4Z0K Ki = 0.462 uM 4LN C22 H22 N6 O2 Cc1ccc(c2n....
63 3LC3 Ki = 5.9 uM IYX C17 H18 N2 O2 S COc1ccc(cc....
64 4YZU Ki = 9 uM 4K6 C20 H20 N6 O Cc1cc2c(cc....
65 2BOH Ki = 3 nM IIA C25 H27 Cl N4 O2 S CC(C)N1CCC....
66 2J38 Ki = 47 nM GS5 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
67 1F0R Ki = 22 nM 815 C21 H19 N5 O3 S2 c1cc2c(cc(....
68 2Y7Z Ki = 2 nM C0Z C25 H26 Cl N3 O3 S CN(C)[C@H]....
69 1NFX Ki = 3 nM RDR C22 H21 Cl N4 O4 S2 c1cc(cc2c1....
70 2VH6 Ki = 0.2 nM GSV C23 H22 Cl F N2 O5 S3 CS(=O)(=O)....
71 2Y81 Ki = 2 nM 931 C24 H23 Cl F N3 O3 S c1cc(cc2c1....
72 1NFY Ki = 1.3 nM RTR C20 H19 Cl N4 O3 S2 c1cc(ccc1C....
73 2J4I Ki = 1 nM GSJ C23 H31 Cl N4 O6 S2 CC(C)N(CCN....
74 2UWO Ki = 2 nM 701 C18 H24 Cl N3 O5 S2 C[C@@H](C(....
75 2J2U Ki = 90 nM GSQ C19 H23 Cl N4 O5 S C[C@@H](C(....
76 2Y7X Ki = 1.3 nM MZA C23 H21 Cl F N3 O3 S c1cc(cc2c1....
77 4Y79 Ki = 11 nM 4O6 C19 H24 Cl N3 O5 S C[C@@H](C(....
78 1LPG Ki = 82 nM IMA C34 H36 N5 O2 C[N+](C)(C....
79 2J94 Ki = 534 nM G15 C17 H21 Cl N6 O5 S2 C[C@@H](C(....
80 2CJI Ki = 6 nM GSK C21 H24 Cl N3 O5 S C[C@@H](C(....
81 1LPZ Ki = 25 nM CMB C25 H22 Cl2 N4 O Cc1cccc2c1....
82 2Y80 Ki = 9 nM 439 C25 H26 Cl N3 O3 S CN(C)[C@@H....
83 2UWL Ki = 4 nM 895 C17 H22 Cl N3 O5 S2 C[C@@H](C(....
84 2WYJ Ki = 1 nM 898 C20 H23 Cl F N3 O3 S2 C[C@@H](c1....
85 2UWP Ki = 154 nM 894 C17 H24 Cl N3 O5 S2 C[C@@H](C(....
86 4Y76 - 4O1 C25 H32 Cl N5 O5 S C[C@@H](C(....
87 2J34 Ki = 15 nM GS6 C19 H22 Cl N3 O5 S2 C[C@@H](C(....
88 1F0S Ki = 18 nM PR2 C19 H17 N5 O3 S2 c1cc2c(cc(....
89 1NFW Ki = 1.1 nM RRR C18 H17 Cl N4 O3 S2 c1cc(sc1C=....
90 2J95 Ki = 4 nM GSX C19 H22 Cl N3 O5 S3 C[C@@H](C(....
91 5TQG Ki = 0.24 nM 7KS C34 H34 F3 N5 O5 S C[C@@H]1CC....
92 4X8V Ki = 130 nM 3Z9 C34 H40 N4 O8 S CC(C)S(=O)....
93 4X8T Ki = 8.9 mM 3Z8 C9 H8 Cl N O c1cc2c(cc1....
94 5TQE Ki = 190 nM 7KQ C31 H31 N5 O5 S CN1Cc2cc(c....
95 4JZE ic50 = 0.007 uM 1NK C30 H31 N5 O6 CC(C)(C)[C....
96 1W7X Ki = 0.004 uM 413 C31 H30 N4 O5 COc1cc(ccc....
97 4X8U Ki = 3.5 mM 3ZB C9 H6 Cl N O2 c1cc2c(cc1....
98 4JYU Ki = 10 nM 1OK C28 H30 N4 O5 S CCOc1cc(cc....
99 4ISI Ki = 7.3 nM 1GG C24 H31 Cl N6 O2 [H]/N=C(/c....
100 4JZD ic50 = 0.005 uM 1NJ C28 H31 N5 O6 [H]/N=C(c1....
101 5I46 - 67O C30 H30 F N5 O4 Cc1cc2ccc1....
102 4X8S Ki = 13 mM 3Z7 C7 H7 Br O2 COc1cc(ccc....
103 5L2Z Ki = 0.06 nM 70C C37 H40 F N5 O5 Cc1cc2ccc1....
104 5U6J Ki = 23 nM 82J C31 H36 N4 O6 S CCc1cc2ccc....
105 4ZXY Ki = 400 nM 4T1 C28 H27 N5 O2 c1cc2cc(c1....
106 5L2Y Ki = 0.14 nM 70D C35 H36 F N5 O5 Cc1cc2ccc1....
107 4JYV Ki = 17 nM 1OJ C28 H30 N4 O7 S2 CCOc1cc(cc....
108 4YT7 Ki = 1.7 nM 4K1 C29 H31 F N6 O3 [H]/N=C(c1....
109 4NA9 Ki = 41 nM 1T7 C29 H26 N4 O2 [H]/N=C(c1....
110 4JZF ic50 = 0.175 uM 1NL C28 H30 N4 O7 CC(C)(C)[C....
111 5TQF Ki < 5 nM 7KR C31 H31 N5 O4 S CN1Cc2cc(c....
112 2BZ6 Ki = 0.081 uM 346 C21 H24 F N3 O5 [H]/N=C(c1....
113 4ISH Ki = 1.9 nM 1GE C31 H27 N3 O4 [H]/N=C(c1....
114 4YT6 Ki = 11 nM 4JY C28 H30 F N5 O2 [H]/N=C(c1....
115 5L30 - 70A C34 H35 N9 O3 Cc1cc2ccc1....
116 6MV4 - PBZ C7 H10 N3 c1cc(ccc1C....
117 3K9X ic50 = 4 nM MBM C28 H32 N6 O4 Cc1cc2cc(c....
118 1G2L Ki = 57 nM T87 C29 H31 N7 O3 [H]/N=C(/c....
119 3SW2 Ki = 4.71 nM FI1 C28 H29 Cl N4 O5 S c1cc(cc2c1....
120 1XKB Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
121 1XKA Ki = 131 nM 4PP C23 H24 N4 O2 c1cc(cc(c1....
122 4BTU ic50 = 0.5 nM 6XS C24 H28 Cl2 F N5 O5 S2 CN1CCN(CC1....
123 4BTI ic50 = 0.2 nM 7R9 C26 H32 Cl F2 N5 O6 S2 CN(C)[C@H]....
124 3HPT Ki = 6.5 nM YET C23 H28 N6 O3 Cc1cc2cc(c....
125 3ENS ic50 = 8.9 nM ENS C25 H29 Cl N6 O4 COC(=O)C(=....
126 1WU1 ic50 = 18 nM D91 C26 H27 Cl N6 O3 S CC(C)C[C@@....
127 4A7I Ki = 0.002 uM A7I C15 H24 Cl N3 O3 S2 CC(C)N1CCC....
128 1YGC Ki = 0.35 nM 905 C25 H28 F N5 O6 S [H]/N=C(/c....
129 1KLI - BEN C7 H8 N2 [H]/N=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IYX; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 IYX 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: IYX; Similar ligands found: 109
No: Ligand Similarity coefficient
1 KWD 0.9175
2 E8Z 0.9171
3 OSJ 0.9131
4 49J 0.9116
5 0RA 0.9062
6 XEB 0.9043
7 80R 0.8983
8 Q12 0.8977
9 32F 0.8972
10 3MI 0.8962
11 23M 0.8959
12 E92 0.8949
13 OSD 0.8945
14 BCE 0.8945
15 E98 0.8939
16 802 0.8935
17 9YD 0.8929
18 7G2 0.8927
19 123 0.8926
20 6B5 0.8922
21 907 0.8904
22 334 0.8904
23 7CE 0.8903
24 A0R 0.8898
25 XZ1 0.8888
26 B1N 0.8879
27 4AJ 0.8873
28 F13 0.8868
29 M85 0.8865
30 9M9 0.8855
31 F70 0.8848
32 BER 0.8841
33 FL8 0.8838
34 DN8 0.8831
35 J8D 0.8830
36 AV7 0.8825
37 6JM 0.8822
38 797 0.8805
39 8XY 0.8803
40 1W3 0.8791
41 0JB 0.8781
42 68Q 0.8779
43 OSG 0.8777
44 4B8 0.8773
45 J4Z 0.8768
46 1R5 0.8768
47 TFX 0.8762
48 M16 0.8759
49 1Q2 0.8756
50 BUN 0.8755
51 TUE 0.8753
52 LU2 0.8753
53 ZX7 0.8752
54 J8G 0.8750
55 BRN 0.8747
56 MI2 0.8733
57 57X 0.8728
58 HCC 0.8728
59 40N 0.8727
60 100 0.8726
61 JPW 0.8717
62 4P9 0.8717
63 120 0.8715
64 0DJ 0.8712
65 AMP 0.8702
66 55H 0.8696
67 JDR 0.8696
68 Y0R 0.8693
69 122 0.8685
70 43H 0.8685
71 6OG 0.8680
72 7LU 0.8679
73 M8Q 0.8679
74 NZO 0.8675
75 QUE 0.8671
76 658 0.8663
77 OUG 0.8662
78 F08 0.8660
79 6AN 0.8660
80 PWH 0.8658
81 D5M 0.8657
82 JV8 0.8657
83 RF2 0.8644
84 AU6 0.8641
85 OSY 0.8639
86 4KN 0.8637
87 47X 0.8635
88 KWV 0.8625
89 196 0.8611
90 LZ3 0.8607
91 DGP 0.8606
92 SAK 0.8597
93 7GK 0.8597
94 L02 0.8591
95 S16 0.8589
96 0UA 0.8582
97 4K9 0.8581
98 18A 0.8581
99 801 0.8580
100 OUA 0.8579
101 LVB 0.8565
102 L2K 0.8558
103 HUL 0.8558
104 5GP 0.8555
105 KC8 0.8553
106 MYU 0.8547
107 0S0 0.8546
108 5KY 0.8536
109 9B2 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EGM; Ligand: 5NY; 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: 5egm.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback