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(=...
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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 with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 1gjc.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1A2C 34H LEU PRJ OAR 45.0593
2 2A2X NA9 45.0593
3 5L2Z 70C 45.8498
4 1EB1 ZAL PRO MMO 46.2451
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