Receptor
PDB id Resolution Class Description Source Keywords
2X96 1.85 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF ANCE-RXPA380 COMPLEX DROSOPHILA MELANOGASTER HYDROLASE ACE INHIBITOR ZINC METALLOPEPTIDASE
Ref.: HIGH RESOLUTION CRYSTAL STRUCTURES OF DROSOPHILA MELANOGASTER ANGIOTENSIN CONVERTING ENZYME IN COMPL NOVEL INHIBITORS AND ANTI- HYPERTENSIVE DRUGS. J.MOL.BIOL. V. 400 502 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA NAG NAG BMA MAN MAN A:1621;
Part of Protein;
none;
submit data n/a n/a n/a n/a
EPE A:1616;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
NAG A:1623;
A:1624;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
RX3 A:1615;
Valid;
none;
Ki = 94 uM
617.629 C33 H36 N3 O7 P c1ccc...
ZN A:1617;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J37 2.4 Å EC: 3.4.15.1 CRYSTAL STRUCTURE OF DROSOPHILA ANCE DROSOPHILA MELANOGASTER ANGIOTENSIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF DROSOPHILA ANGIOTENSIN I-CONVE ENZYME BOUND TO CAPTOPRIL AND LISINOPRIL FEBS LETT. V. 538 65 2003
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
2 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
3 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
4 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
5 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
6 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
7 5A2R - MLT C4 H6 O5 C([C@H](C(....
8 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
10 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
11 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
12 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
13 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
14 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
15 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
17 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
18 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
19 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
20 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
2 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
3 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
4 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
5 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
6 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
7 5A2R - MLT C4 H6 O5 C([C@H](C(....
8 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
9 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
10 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
11 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
12 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
13 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
14 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
15 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
16 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
17 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
18 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
19 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
20 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AMB - MET VAL GLY GLY VAL VAL ILE ALA n/a n/a
2 4CA6 Ki = 180 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
3 2XYD Ki = 180 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
4 4BZS Ki = 75 nM K26 C25 H34 N3 O8 P CC[C@H](C)....
5 5AMA - ASP SER n/a n/a
6 4UFB - LYS PRO n/a n/a
7 3NXQ - RX4 C21 H31 N4 O8 P C[C@H](C[P....
8 5AM9 - GLU VAL n/a n/a
9 5AM8 - PHE ARG HIS ASP SER GLY TYR n/a n/a
10 4BXK Ki = 11.21 nM 1IU C19 H29 N8 O5 P C[C@H](CP(....
11 4UFA - SAC ASP n/a n/a
12 3ZQZ - SLC C9 H13 N O3 Se C=C(C[SeH]....
13 2X8Z Ki = 11 nM X8Z C9 H15 N O3 S C[C@H](CS)....
14 2X97 Ki = 2200 nM RX4 C21 H31 N4 O8 P C[C@H](C[P....
15 2X93 - X93 C22 H30 N2 O5 C[C@@H](C(....
16 1J36 Ki = 18 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
17 2X96 Ki = 94 uM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
18 5A2R - MLT C4 H6 O5 C([C@H](C(....
19 4AA1 Ki = 76 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
20 2X90 - EAL C18 H24 N2 O5 C[C@@H](C(....
21 2X92 - X92 C21 H28 N2 O5 C[C@@H](C(....
22 1J37 Ki = 1.1 nM MCO C9 H15 N O3 S C[C@H](CS)....
23 4CA8 Ki = 120 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
24 2X8Y - FLC C6 H5 O7 C(C(=O)[O-....
25 2X94 - X94 C17 H28 N2 O5 CCC[C@@H](....
26 4CA7 Ki = 24 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
27 4ASQ - ARG PRO PRO GLY PHE SER PRO PHE ARG n/a n/a
28 2XHM - K26 C25 H34 N3 O8 P CC[C@H](C)....
29 2X95 - X95 C27 H34 N4 O5 c1ccc(cc1)....
30 4ASR - ARG PRO PRO GLY PHE THR PRO PHE ARG n/a n/a
31 2X91 Ki = 180 nM LPR C21 H31 N3 O5 c1ccc(cc1)....
32 1UZF - MCO C9 H15 N O3 S C[C@H](CS)....
33 3BKK Ki = 0.83 uM KAF C28 H30 N2 O6 c1ccc(cc1)....
34 1O8A - NXA C4 H7 N O4 C[C@@H](C(....
35 2XY9 Ki = 0.41 nM 3ES C38 H38 N3 O9 P c1ccc(cc1)....
36 3L3N - LSW C27 H34 N4 O5 c1ccc(cc1)....
37 1UZE - EAL C18 H24 N2 O5 C[C@@H](C(....
38 4BZR - K26 C25 H34 N3 O8 P CC[C@H](C)....
39 4APH Ki = 4 uM ASP ARG VAL TYR ILE HIS PRO PHE n/a n/a
40 2YDM ic50 = 36.4 nM SLC C9 H13 N O3 Se C=C(C[SeH]....
41 1O86 - GLY C2 H5 N O2 C(C(=O)O)N
42 3BKL Ki = 0.679 uM KAW C30 H31 N3 O6 c1ccc(cc1)....
43 4CA5 Ki = 0.41 nM 3EF C38 H38 N3 O9 P c1ccc(cc1)....
44 4C2P - X8Z C9 H15 N O3 S C[C@H](CS)....
45 2OC2 Ki = 3 nM RX3 C33 H36 N3 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RX3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RX3 1 1
2 BD6 0.423358 0.671233
3 0ZN 0.420168 0.645161
Similar Binding Sites (Proteins are less than 50% similar to leader)
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