Receptor
PDB id Resolution Class Description Source Keywords
1GJC 1.73 Å EC: 3.4.21.73 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS HOMO SAPIENS SELECTIVITY AT S1 H2O DISPLACEMENT UPA TPA SER190/ALA190PROTEASE STRUCTURE-BASED DRUG DESIGN BLOOD CLOTTING HYDR
Ref.: ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS. CHEM.BIOL. V. 8 1107 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
130 B:251;
Valid;
none;
Ki = 0.008 uM
328.367 C20 H16 N4 O [H]/N...
CIT B:1;
B:2;
Invalid;
Invalid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GJC 1.73 Å EC: 3.4.21.73 ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS HOMO SAPIENS SELECTIVITY AT S1 H2O DISPLACEMENT UPA TPA SER190/ALA190PROTEASE STRUCTURE-BASED DRUG DESIGN BLOOD CLOTTING HYDR
Ref.: ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS. CHEM.BIOL. V. 8 1107 2001
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.008 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.008 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1GI9 Ki = 1.1 uM 123 C15 H15 N4 O2 COc1ccc(c(....
2 1O5A Ki = 0.38 uM 696 C21 H17 N3 O c1ccc(cc1)....
3 1GJA Ki = 3.8 uM 135 C14 H13 N3 O2 [H]/N=C(c1....
4 1C5X Ki = 0.21 uM ESI C9 H8 I N2 S c1cc2c(cc(....
5 1GJB Ki = 0.45 uM 130 C20 H16 N4 O [H]/N=C(c1....
6 1C5Z Ki = 97 uM BAM C7 H9 N2 c1ccc(cc1)....
7 3IG6 ic50 = 0.025 uM 438 C33 H35 F2 N5 O4 CN(C)c1ccc....
8 1O3P Ki = 0.22 uM 655 C19 H20 N4 O2 c1cc(c(c(c....
9 1GJ7 Ki = 0.009 uM 132 C21 H17 Cl N3 O c1ccc(cc1)....
10 1C5W - FLC C6 H5 O7 C(C(=O)[O-....
11 1GJD Ki = 6 uM 136 C15 H13 Cl I N3 O2 [H]/N=C(c1....
12 1O5C Ki = 6 uM CR9 C21 H23 F N4 O2 C[C@H]1CCC....
13 1C5Y Ki = 63 uM ESP C8 H8 N3 S c1cc2cc(sc....
14 1GJC Ki = 0.008 uM 130 C20 H16 N4 O [H]/N=C(c1....
15 1GJ9 Ki = 0.011 uM 134 C22 H24 F N3 O2 [H]/N=C(c1....
16 1GJ8 Ki = 0.11 uM 133 C18 H19 F N4 O2 [H]/N=C(c1....
17 1O5B Ki = 1.7 uM ESI C9 H8 I N2 S c1cc2c(cc(....
18 1GI7 Ki = 31 uM 120 C13 H12 N5 O c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 130; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 130 1 1
2 780 0.551282 0.926829
3 CR4 0.473684 0.926829
4 BMZ 0.466667 0.97561
5 653 0.454545 0.791667
6 655 0.402174 0.77551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GJC; Ligand: 130; Similar sites found: 56
This union binding pocket(no: 1) in the query (biounit: 1gjc.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L5Y BEF 0.04341 0.40006 None
2 1JJ7 ADP 0.02477 0.41524 1.97628
3 3P7G MAN 0.02051 0.41811 2.05479
4 1QO0 BMD 0.035 0.40987 3.06122
5 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0001783 0.442 3.3195
6 2YY8 MTA 0.009585 0.42266 3.48259
7 2YY8 SAM 0.005191 0.41691 3.48259
8 3WOL VAL TYR 0.0002486 0.45131 4.34783
9 3SUD SUE 0.0007926 0.40642 4.4335
10 2HJR CIT 0.03642 0.40102 5.13834
11 5N53 8NB 0.01074 0.4356 6.66667
12 4SGA ACE PRO ALA PRO PHE 0.000004736 0.43967 8.83978
13 2OUA AES 0.000004753 0.6171 9.04255
14 4F8L AES 0.01457 0.42947 9.65517
15 1HPG BOC ALA ALA PRO GLU 0.000005366 0.58228 10.6952
16 3HNB 768 0.003802 0.41194 21.7391
17 2Z48 A2G 0.03136 0.40684 21.7391
18 2Z48 NGA 0.02842 0.40359 21.7391
19 2XCF BBQ 0.001336 0.45098 26.087
20 3KEE 30B 0.0004971 0.40062 26.087
21 5H9I XAN 0.04501 0.40109 30.4348
22 3P8N L4T 0.0007191 0.40811 35.2941
23 1OSS BEN 0.00000000000582 0.53678 42.1525
24 1UTJ ABN 0.0000000003912 0.59889 45.0413
25 3UTU 1TS 0.000000000002009 0.76446 45.0593
26 2A2X NA9 0.0000000005471 0.7341 45.0593
27 3VXE DPN PRO ARG 0.00000000002845 0.62642 45.0593
28 1TMT DPN PRO ARG 0.00000000001439 0.62498 45.0593
29 2ANK N12 0.0000000004849 0.5783 45.0593
30 1O0D 163 0.0000000008587 0.55991 45.0593
31 2FES 3SP 0.000000001194 0.5565 45.0593
32 2FEQ 34P 0.000000001249 0.55598 45.0593
33 1NZQ 162 0.000000001381 0.55531 45.0593
34 1C4V IH2 0.000000005576 0.54771 45.0593
35 1OYT FSN 0.00000004543 0.49511 45.0593
36 1C4U IH1 0.001411 0.43166 45.0593
37 5L2Z 70C 0.000000000009376 0.74115 45.8498
38 2B7D C1B 0.000000000146 0.64666 45.8498
39 2EC9 24X 0.0000000001497 0.64642 45.8498
40 2VH6 GSV 0.0000000001276 0.62882 45.8498
41 4BTI 7R9 0.00000000004344 0.62451 45.8498
42 1NFU RRP 0.00000000001369 0.57148 45.8498
43 1YGC 905 0.000000009932 0.55065 45.8498
44 1D3D BZT 0.0000000008787 0.70628 46.2451
45 1EB1 ZAL PRO MMO 0.00000000004006 0.70596 46.2451
46 2ANM CDO 0.0000000003049 0.70002 46.2451
47 1D9I 00P 0.0000000001522 0.6471 46.2451
48 1SL3 170 0.0000000001622 0.62617 46.2451
49 2CN0 F25 0.00000002497 0.51286 46.2451
50 5A8Y VBM 0.000001751 0.47139 46.789
51 1ETS MID 0.000000002219 0.57139 47.0356
52 1RIW OSC 0.000000002399 0.56549 47.619
53 1BHX R56 0.000000001536 0.55417 47.619
54 1FIW PBZ 0.00000000002408 0.55318 48.2213
55 2H9E DTY ILE ARG LEU LPD 0.00000000146 0.59318 49.7854
56 2P3T 993 0.0000000007369 0.58357 49.7854
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