Receptor
PDB id Resolution Class Description Source Keywords
4AJN 2.1 Å EC: 1.1.1.27 RAT LDHA IN COMPLEX WITH 2-((4-(2-((3-((2-METHYL-1,3-BENZOTH YL)AMINO)-3-OXO-PROPYL)CARBAMOYLAMINO)ETHYL)PHENYL)METHYL) P ROPANEDIOIC ACID RATTUS NORVEGICUS OXIDOREDUCTASE-INHIBITOR COMPLEX FRAGMENT BASED LEAD GENERAINHIBITORS
Ref.: THE DESIGN AND SYNTHESIS OF NOVEL LACTATE DEHYDROGE INHIBITORS BY FRAGMENT-BASED LEAD GENERATION J.MED.CHEM. V. 55 3285 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
88V A:1332;
B:1333;
C:1332;
D:1332;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.069 uM
498.551 C24 H26 N4 O6 S Cc1nc...
GOL B:1332;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZVV 2.2 Å EC: 1.1.1.27 LACTATE DEHYDROGENASE A IN COMPLEX WITH A TRISUBSTITUTED PIP 4-DIONE INHIBITOR GNE-140 HOMO SAPIENS OXIDOREDUCTASE INHIBITOR COMPLEX LDHA-G02792140 OXIDOREDUCOXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: METABOLIC PLASTICITY UNDERPINS INNATE AND ACQUIRED RESISTANCE TO LDHA INHIBITION. NAT.CHEM.BIOL. V. 12 779 2016
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 5W8I ic50 = 0.15 uM 9YD C13 H7 F2 N3 O3 S c1cc(c(cc1....
2 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
3 5W8H ic50 = 23.4 uM 9Y1 C14 H7 F4 N3 O2 S c1cc(ccc1c....
4 5W8J ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
5 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
6 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
7 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
8 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
9 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
10 5W8K ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
11 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
12 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
13 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
14 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
15 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
16 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
17 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
18 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
19 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
20 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
21 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
22 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
23 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
24 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
25 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
26 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
27 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
28 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
29 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
30 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
31 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
32 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
33 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
34 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
35 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
36 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1V6A - TRE C12 H22 O11 C([C@@H]1[....
2 5W8I ic50 = 0.15 uM 9YD C13 H7 F2 N3 O3 S c1cc(c(cc1....
3 4QO7 Kd = 3.5 uM 36V C18 H15 N O4 S c1ccc(cc1)....
4 5W8H ic50 = 23.4 uM 9Y1 C14 H7 F4 N3 O2 S c1cc(ccc1c....
5 5W8J ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
6 4AJE Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
7 4I9H Kd = 0.068 uM 1E4 C33 H31 Cl F N3 O12 S COc1cc(c(c....
8 5KKC - 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
9 4AJP Kd = 0.093 uM 0SN C25 H27 N3 O6 S Cc1nc2ccc(....
10 4R68 ic50 = 6 nM W31 C28 H23 Cl3 O4 S C[C@@H](c1....
11 5W8K ic50 = 0.672 uM 9Y7 C20 H14 F2 N4 O5 S2 c1cc(ccc1C....
12 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
13 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
14 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
15 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
16 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
17 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
18 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
19 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
20 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
21 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
22 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
23 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
24 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
25 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
26 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
27 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
28 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
29 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
30 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
31 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
32 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
33 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
34 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
35 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
36 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
37 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
38 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
39 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
50% Homology Family (73)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PLT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 4PLY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 4PLW - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
4 4PLV - 2OP C3 H6 O3 C[C@@H](C(....
5 4PLH - OXM C2 H3 N O3 C(=O)(C(=O....
6 2V7P - OXM C2 H3 N O3 C(=O)(C(=O....
7 3VPH - FBP C6 H14 O12 P2 C([C@@H]1[....
8 1V6A - TRE C12 H22 O11 C([C@@H]1[....
9 1U4S - BIH C10 H8 O6 S2 c1cc(cc2c1....
10 4PLZ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
11 1T2D - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1T25 ic50 = 1.1 uM GAG C4 H3 N O4 c1c(c(no1)....
13 1T26 ic50 = 0.14 uM GBD C3 H2 N2 O3 S c1(c(nsn1)....
14 2A94 - AP0 C22 H32 N6 O14 P2 CC(C1=CN(C....
15 1LDG - OXM C2 H3 N O3 C(=O)(C(=O....
16 1T2C - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 1U4O - NDD C12 H8 O4 c1cc(cc2c1....
18 1XIV - RB2 C10 H20 Cl N O5 COC(C1CC(C....
19 1T2E - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
20 1OC4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1A5Z - FBP C6 H14 O12 P2 C([C@@H]1[....
22 4ZVV ic50 = 0.003 uM GN0 C25 H23 Cl N2 O3 S2 c1ccc(c(c1....
23 4AJH Kd = 210 uM 2B4 C9 H7 Br O5 c1cc(ccc1O....
24 4RLS ic50 = 0.36 uM 49C C19 H15 Cl O3 S c1ccc2c(c1....
25 4QO8 Kd = 1.8 uM 36U C18 H13 Cl3 O2 S c1ccc(c(c1....
26 4AJ4 Kd = 130 uM VAB C14 H14 N2 O3 S2 C=CCSc1nc2....
27 4I8X Kd = 2300 uM 6P3 C12 H9 N O2 c1ccc(cc1)....
28 5W8L ic50 = 0.032 uM 9YA C30 H26 N4 O4 S2 c1ccc(cc1)....
29 4AJN Kd = 0.069 uM 88V C24 H26 N4 O6 S Cc1nc2ccc(....
30 4M49 Kd = 5 uM 22Y C19 H17 Cl N4 O2 C[C@H](c1c....
31 1I10 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
32 4I9N Kd = 360 uM 1E6 C18 H19 Cl N2 O7 S COc1cc(c(c....
33 4AJK Kd = 770 uM 88S C12 H14 N4 O2 S Cc1nc2ccc(....
34 5ES3 - OXM C2 H3 N O3 C(=O)(C(=O....
35 4AJ2 - MLI C3 H2 O4 C(C(=O)[O-....
36 4AJJ Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
37 4AL4 Kd = 0.13 uM W7E C24 H26 N4 O7 S Cc1nc2ccc(....
38 5IXS ic50 = 0.042 uM 6EY C21 H16 Cl N O3 S2 c1ccc(c(c1....
39 4AJI Kd = 280 uM 88R C12 H14 O6 COc1ccc(cc....
40 3H3F - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
41 4AJO Kd = 0.093 uM 88N C25 H27 N3 O6 S Cc1nc2ccc(....
42 4JNK Kd = 5.1 uM ZHK C20 H15 Cl2 N5 O4 S2 C[C@H](C(=....
43 4AJL Kd = 160 uM 88W C14 H18 N4 O2 S CCNC(=O)NC....
44 5NQB Ki = 27 mM MLI C3 H2 O4 C(C(=O)[O-....
45 5NQQ Ki = 2.3 mM OAA C4 H3 O5 C(C(=O)C(=....
46 4I9U Kd = 137 uM 1E7 C15 H13 Cl N2 O4 S COc1ccc(cc....
47 4AJ1 Kd = 770 uM AJ1 C10 H11 N3 O S CC(=O)Nc1c....
48 1HYE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 1GUZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 4PLF - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
51 4PLG - OXM C2 H3 N O3 C(=O)(C(=O....
52 1LLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 1LTH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5ZI4 - OAA C4 H3 O5 C(C(=O)C(=....
55 5ZI2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 1PZH - OXL C2 O4 C(=O)(C(=O....
57 1PZF - OXL C2 O4 C(=O)(C(=O....
58 1LDM - OXM C2 H3 N O3 C(=O)(C(=O....
59 1EZ4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 6CEP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1I0Z - OXM C2 H3 N O3 C(=O)(C(=O....
62 1EMD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1IB6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 5KKA Ki = 34 nM 6V0 C21 H29 N7 O14 P2 c1nc(c2c(n....
65 2CMD - CIT C6 H8 O7 C(C(=O)O)C....
66 1IE3 Ki = 56 mM PYR C3 H4 O3 CC(=O)C(=O....
67 1MLD - CIT C6 H8 O7 C(C(=O)O)C....
68 1UXK - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
69 1UR5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 1GUY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
71 1UXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
72 1UXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
73 1O6Z - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 88V; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 88V 1 1
2 0SN 0.8 0.919355
3 88N 0.8 0.919355
4 W7E 0.73913 0.910448
5 88W 0.646341 0.84127
6 88S 0.585366 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
1 2VT3 ATP 2.7907
Pocket No.: 2; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4zvv.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 2VT3 ATP 2.7907
Pocket No.: 3; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zvv.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zvv.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zvv.bio1) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZVV; Ligand: NAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4zvv.bio1) has 64 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zvv.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4ZVV; Ligand: GN0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4zvv.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
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