Receptor
PDB id Resolution Class Description Source Keywords
5ZEQ 1.9 Å EC: 3.4.17.2 CARBOXYPEPTIDASE B IN COMPLEX WITH DD28 SUS SCROFA SELENIUM ORGANOSELENIUM SELENOL CPB INHIBITOR SELECTIVITHYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SELECTIVE INHIBITION OF AC THROMBIN-ACTIVATABLE FIBRINOLYSIS INHIBITOR (TAFIA) SELENIUM-CONTAINING INHIBITOR WITH CHLORO-AMINOPYRI BASIC GROUP BIOORG. MED. CHEM. LETT. V. 28 2256 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:403;
A:409;
A:405;
A:402;
A:404;
A:401;
A:408;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
CAC A:407;
 Invalid;
 none;
 submit data
136.989 C2 H6 As O2 C[As]...
9B3 A:406;
 Valid;
 none;
 submit data
293.609 C9 H11 Cl N2 O2 Se c1c(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UIB 1.94 Å EC: 3.4.17.2 CRYSTAL STRUCTURE OF 3P IN COMPLEX WITH TAFCPB SUS SCROFA HYDROLASE TAFI THROMBOSIS FIBRINOLYSIS DRUG DISCOVERY
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF ACTIVATED THROMB ACTIVATABLE FIBRINOLYSIS INHIBITOR (TAFIA) FROM NAT PRODUCT ANABAENOPEPTIN. J.MED.CHEM. V. 58 4839 2015
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
2 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
3 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
4 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
5 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
6 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
7 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
8 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
9 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
10 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
11 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
12 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
13 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
14 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
15 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
16 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
17 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
18 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
19 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
20 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
21 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
22 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
23 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
24 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
25 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
26 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
27 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
29 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
29 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
30 3CPA - GLY TYR n/a n/a
31 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
32 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
33 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
34 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
35 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
36 1IY7 Ki = 0.64 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
37 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
38 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
39 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
40 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
41 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
42 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
43 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
44 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
45 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
46 2PCU - PHE ASN ARG PRO VAL n/a n/a
47 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9B3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9B3 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9B3; Similar ligands found: 200
No: Ligand Similarity coefficient
1 MMS 0.9481
2 DAH 0.9441
3 TYR 0.9430
4 FWD 0.9414
5 DTY 0.9399
6 BWD 0.9390
7 IYR 0.9382
8 IWD 0.9325
9 4BF 0.9300
10 TYC 0.9269
11 YOF 0.9269
12 PFF 0.9266
13 HWD 0.9264
14 ENO 0.9261
15 CWD 0.9251
16 HFA 0.9241
17 2LT 0.9229
18 PHE 0.9222
19 W29 0.9205
20 CXH 0.9180
21 R9J 0.9166
22 TRP 0.9159
23 NIY 0.9153
24 JGB 0.9142
25 NFA 0.9138
26 E0O 0.9129
27 2B4 0.9122
28 8U3 0.9106
29 TYE 0.9098
30 33S 0.9094
31 4Z9 0.9089
32 LTN 0.9088
33 3IL 0.9077
34 ISA 0.9070
35 7UZ 0.9062
36 PHI 0.9058
37 THM 0.9051
38 F52 0.9046
39 B41 0.9036
40 RQD 0.9031
41 ID2 0.9030
42 HJH 0.9022
43 PH3 0.9019
44 DTR 0.9008
45 0A9 0.8995
46 X48 0.8995
47 FHC 0.8990
48 DCZ 0.8986
49 BRH 0.8980
50 K80 0.8972
51 MCY 0.8960
52 PPY 0.8954
53 C0H 0.8953
54 4AF 0.8949
55 EN1 0.8945
56 TZM 0.8944
57 0DN 0.8941
58 CC5 0.8935
59 N9J 0.8933
60 Y4L 0.8930
61 3VW 0.8929
62 BZQ 0.8927
63 XRS 0.8926
64 NWD 0.8924
65 0A1 0.8923
66 4CF 0.8915
67 C53 0.8913
68 CK2 0.8913
69 F16 0.8912
70 ITW 0.8911
71 QH3 0.8910
72 C82 0.8908
73 KYN 0.8906
74 B86 0.8901
75 GNW 0.8895
76 RVE 0.8893
77 5MD 0.8886
78 BP7 0.8886
79 CMU 0.8883
80 ING 0.8883
81 CCV 0.8881
82 HNK 0.8879
83 NAL 0.8877
84 ZIQ 0.8873
85 4FP 0.8872
86 88R 0.8869
87 TR7 0.8868
88 IOS 0.8868
89 HSX 0.8851
90 4OG 0.8845
91 IC9 0.8843
92 THU 0.8837
93 5BT 0.8836
94 HNL 0.8835
95 JZA 0.8835
96 SYE 0.8834
97 XRX 0.8834
98 3D1 0.8830
99 HXY 0.8823
100 DUR 0.8822
101 L06 0.8821
102 XDK 0.8818
103 7ZL 0.8816
104 AZY 0.8813
105 ZON 0.8809
106 DHY 0.8807
107 3NF 0.8799
108 363 0.8793
109 G6P 0.8792
110 S2P 0.8792
111 M74 0.8792
112 GGB 0.8791
113 I2E 0.8791
114 GWM 0.8790
115 PF1 0.8789
116 GLY TYR 0.8788
117 MXD 0.8787
118 BG6 0.8786
119 HIC 0.8783
120 NCV 0.8783
121 B40 0.8783
122 L22 0.8781
123 51Y 0.8780
124 ARG 0.8780
125 BZS 0.8778
126 MAJ 0.8770
127 SCT 0.8763
128 M6H 0.8756
129 2PK 0.8754
130 TMG 0.8747
131 96Z 0.8746
132 BTM 0.8744
133 TSR 0.8741
134 FTV 0.8741
135 JGM 0.8734
136 3TC 0.8730
137 XIF XYP 0.8729
138 EQA 0.8728
139 RP5 0.8727
140 H4B 0.8724
141 3L1 0.8723
142 7VY 0.8719
143 9UL 0.8718
144 2UD 0.8714
145 1ZC 0.8714
146 DDU 0.8711
147 GZ2 0.8709
148 3DT 0.8708
149 FF2 0.8707
150 1VK 0.8705
151 M5H 0.8705
152 2PV 0.8702
153 TYL 0.8700
154 QUS 0.8695
155 TCC 0.8688
156 EBP 0.8684
157 MDR 0.8681
158 AOJ 0.8681
159 61M 0.8680
160 API 0.8676
161 NMM 0.8671
162 DEW 0.8670
163 SBK 0.8669
164 IAC 0.8656
165 5FD 0.8652
166 4R1 0.8647
167 PVK 0.8645
168 XYP XIF 0.8641
169 1A7 0.8634
170 28A 0.8629
171 GLP 0.8629
172 9VZ 0.8627
173 BL0 0.8626
174 GT4 0.8623
175 Q03 0.8618
176 XQI 0.8618
177 UA5 0.8615
178 FT6 0.8614
179 SZ7 0.8612
180 2FD 0.8610
181 6C9 0.8608
182 E3X 0.8605
183 7N8 0.8602
184 YF3 0.8600
185 2JX 0.8599
186 PVQ 0.8598
187 SY4 0.8597
188 FMC 0.8596
189 8NB 0.8596
190 GNG 0.8594
191 E4P 0.8594
192 SB7 0.8591
193 FMB 0.8589
194 IAR 0.8586
195 B85 0.8584
196 4V2 0.8583
197 ILE VAL 0.8545
198 WS7 0.8540
199 CXA 0.8533
200 GA2 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UIB; Ligand: GWX; 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: 4uib.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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