Found 296 hits of ic50 data for polymerid = 50007179 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381804
(US10272079, Compound 161)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)COCC(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C83H111Cl6N13O19S3/c1-100-49-69(66-43-60(84)46-75(87)72(66)52-100)57-10-4-13-63(40-57)122(109,110)96-25-31-118-37-34-115-28-22-93-80(106)90-19-7-16-83(99-78(103)55-121-56-79(104)105,17-8-20-91-81(107)94-23-29-116-35-38-119-32-26-97-123(111,112)64-14-5-11-58(41-64)70-50-101(2)53-73-67(70)44-61(85)47-76(73)88)18-9-21-92-82(108)95-24-30-117-36-39-120-33-27-98-124(113,114)65-15-6-12-59(42-65)71-51-102(3)54-74-68(71)45-62(86)48-77(74)89/h4-6,10-15,40-48,69-71,96-98H,7-9,16-39,49-56H2,1-3H3,(H,99,103)(H,104,105)(H2,90,93,106)(H2,91,94,107)(H2,92,95,108)/t69-,70-,71-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381783
(US10272079, Compound 140)Show SMILES Fc1ccc2C[C@@H]([C@@H](Oc3ccc(cc3)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@@H]4[C@H](Cc5ccc(F)cc45)N4CCCCC4)cc3)c2c1)N1CCCCC1 |r| Show InChI InChI=1S/C58H80F2N8O12S2/c59-45-11-9-43-39-53(67-27-5-1-6-28-67)55(51(43)41-45)79-47-13-17-49(18-14-47)81(71,72)65-25-33-77-37-35-75-31-23-63-57(69)61-21-3-4-22-62-58(70)64-24-32-76-36-38-78-34-26-66-82(73,74)50-19-15-48(16-20-50)80-56-52-42-46(60)12-10-44(52)40-54(56)68-29-7-2-8-30-68/h9-20,41-42,53-56,65-66H,1-8,21-40H2,(H2,61,63,69)(H2,62,64,70)/t53-,54-,55-,56-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.26 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381691
(US10272079, Compound 48 | US10272079, Compound 65)Show SMILES OC(=O)CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C62H86N8O16S2/c71-57(63-23-33-81-37-39-83-35-25-65-87(77,78)51-19-15-49(16-20-51)85-61-53-13-5-3-11-47(53)41-55(61)69-27-7-1-8-28-69)43-67(45-59(73)74)31-32-68(46-60(75)76)44-58(72)64-24-34-82-38-40-84-36-26-66-88(79,80)52-21-17-50(18-22-52)86-62-54-14-6-4-12-48(54)42-56(62)70-29-9-2-10-30-70/h3-6,11-22,55-56,61-62,65-66H,1-2,7-10,23-46H2,(H,63,71)(H,64,72)(H,73,74)(H,75,76)/t55-,56-,61-,62-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.41 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381762
(US10272079, Compound 119)Show SMILES CC(C)(C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C61H86N6O14S2/c1-61(2,59(68)62-25-33-74-37-41-78-43-39-76-35-27-64-82(70,71)51-21-17-49(18-22-51)80-57-53-15-7-5-13-47(53)45-55(57)66-29-9-3-10-30-66)60(69)63-26-34-75-38-42-79-44-40-77-36-28-65-83(72,73)52-23-19-50(20-24-52)81-58-54-16-8-6-14-48(54)46-56(58)67-31-11-4-12-32-67/h5-8,13-24,55-58,64-65H,3-4,9-12,25-46H2,1-2H3,(H,62,68)(H,63,69)/t55-,56-,57-,58-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381826
(US10272079, Compound 003)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)/t45-,46-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381817
(US10272079, Compound 174)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C54H73Cl4N7O12S2/c1-54(59,16-14-50(66)60-18-22-72-26-28-74-24-20-62-78(68,69)40-10-6-38(7-11-40)76-52-44-30-36(55)32-46(57)42(44)34-48(52)64(2)3)17-15-51(67)61-19-23-73-27-29-75-25-21-63-79(70,71)41-12-8-39(9-13-41)77-53-45-31-37(56)33-47(58)43(45)35-49(53)65(4)5/h6-13,30-33,48-49,52-53,62-63H,14-29,34-35,59H2,1-5H3,(H,60,66)(H,61,67)/t48-,49-,52-,53-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.51 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381742
(US10272079, Compound 99)Show SMILES O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r| Show InChI InChI=1S/C56H78N8O12S2/c65-55(59-25-33-71-37-39-73-35-27-61-77(67,68)47-19-15-45(16-20-47)75-53-49-13-3-1-11-43(49)41-51(53)63-29-7-8-30-63)57-23-5-6-24-58-56(66)60-26-34-72-38-40-74-36-28-62-78(69,70)48-21-17-46(18-22-48)76-54-50-14-4-2-12-44(50)42-52(54)64-31-9-10-32-64/h1-4,11-22,51-54,61-62H,5-10,23-42H2,(H2,57,59,65)(H2,58,60,66)/t51-,52-,53-,54-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.51 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381826
(US10272079, Compound 003)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)[C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66)/t45-,46-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.51 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381793
(US10272079, Compound 150)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C50H64Cl4N6O14S2/c1-59(2)43-29-37-39(25-31(51)27-41(37)53)47(43)73-33-5-9-35(10-6-33)75(65,66)57-15-19-71-23-21-69-17-13-55-49(63)45(61)46(62)50(64)56-14-18-70-22-24-72-20-16-58-76(67,68)36-11-7-34(8-12-36)74-48-40-26-32(52)28-42(54)38(40)30-44(48)60(3)4/h5-12,25-28,43-48,57-58,61-62H,13-24,29-30H2,1-4H3,(H,55,63)(H,56,64)/t43-,44-,45+,46+,47-,48-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.51 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426615
(N,N′-(10,17-dioxo-3,6,21,24-tetraoxa-9,11,16...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381791
(US10272079, Compound 148)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C50H64Cl4N6O12S2/c1-59(2)45-31-39-41(27-33(51)29-43(39)53)49(45)71-35-5-9-37(10-6-35)73(63,64)57-17-21-69-25-23-67-19-15-55-47(61)13-14-48(62)56-16-20-68-24-26-70-22-18-58-74(65,66)38-11-7-36(8-12-38)72-50-42-28-34(52)30-44(54)40(42)32-46(50)60(3)4/h5-12,27-30,45-46,49-50,57-58H,13-26,31-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.98 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381741
(US10272079, Compound 98)Show SMILES O[C@H]([C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C56H76N6O14S2/c63-51(55(65)57-23-31-71-35-37-73-33-25-59-77(67,68)45-19-15-43(16-20-45)75-53-47-13-5-3-11-41(47)39-49(53)61-27-7-1-8-28-61)52(64)56(66)58-24-32-72-36-38-74-34-26-60-78(69,70)46-21-17-44(18-22-46)76-54-48-14-6-4-12-42(48)40-50(54)62-29-9-2-10-30-62/h3-6,11-22,49-54,59-60,63-64H,1-2,7-10,23-40H2,(H,57,65)(H,58,66)/t49-,50-,51+,52+,53-,54-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.98 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
UniProtKB/SwissProt
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MCE
PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 3.98 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
The ability of compounds to inhibit Rat NHE3-mediated Na+-dependent H+ antiport after application and washout was measured using a modification of th... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381751
(US10272079, Compound 108)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)NCCOCCOCCN)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C57H81Cl4N11O13S2/c1-70-37-49(47-33-43(58)35-53(60)51(47)39-70)41-5-3-7-45(31-41)86(76,77)68-15-23-84-29-27-81-20-12-65-55(73)63-10-17-72(57(75)67-14-22-83-26-25-80-19-9-62)18-11-64-56(74)66-13-21-82-28-30-85-24-16-69-87(78,79)46-8-4-6-42(32-46)50-38-71(2)40-52-48(50)34-44(59)36-54(52)61/h3-8,31-36,49-50,68-69H,9-30,37-40,62H2,1-2H3,(H,67,75)(H2,63,65,73)(H2,64,66,74)/t49-,50-/m0/s1 | PDB
UniProtKB/SwissProt
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UniChem
| US Patent
| n/a | n/a | 3.98 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381690
(US10272079, Compound 47 | US10272079, Compound 66)Show SMILES O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C58H82N8O12S2/c67-57(61-27-35-73-39-41-75-37-29-63-79(69,70)49-21-17-47(18-22-49)77-55-51-15-5-3-13-45(51)43-53(55)65-31-9-1-10-32-65)59-25-7-8-26-60-58(68)62-28-36-74-40-42-76-38-30-64-80(71,72)50-23-19-48(20-24-50)78-56-52-16-6-4-14-46(52)44-54(56)66-33-11-2-12-34-66/h3-6,13-24,53-56,63-64H,1-2,7-12,25-44H2,(H2,59,61,67)(H2,60,62,68)/t53-,54-,55-,56-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381648
(US10272079, Compound 6)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C52H68Cl4N6O14S2/c1-61-31-43(41-27-37(53)29-47(55)45(41)33-61)35-5-3-7-39(25-35)77(67,68)59-11-15-73-19-23-75-21-17-71-13-9-57-51(65)49(63)50(64)52(66)58-10-14-72-18-22-76-24-20-74-16-12-60-78(69,70)40-8-4-6-36(26-40)44-32-62(2)34-46-42(44)28-38(54)30-48(46)56/h3-8,25-30,43-44,49-50,59-60,63-64H,9-24,31-34H2,1-2H3,(H,57,65)(H,58,66)/t43-,44-,49-,50-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381715
(US10272079, Compound 72)Show SMILES O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C62H90N8O14S2/c71-61(65-27-35-77-39-43-81-45-41-79-37-29-67-85(73,74)53-21-17-51(18-22-53)83-59-55-15-5-3-13-49(55)47-57(59)69-31-9-1-10-32-69)63-25-7-8-26-64-62(72)66-28-36-78-40-44-82-46-42-80-38-30-68-86(75,76)54-23-19-52(20-24-54)84-60-56-16-6-4-14-50(56)48-58(60)70-33-11-2-12-34-70/h3-6,13-24,57-60,67-68H,1-2,7-12,25-48H2,(H2,63,65,71)(H2,64,66,72)/t57-,58-,59-,60-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381794
(US10272079, Compound 151)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)C(C)(C)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C51H66Cl4N6O12S2/c1-51(2,49(62)56-15-19-68-23-25-70-21-17-58-74(64,65)37-11-7-35(8-12-37)72-47-41-27-33(52)29-43(54)39(41)31-45(47)60(3)4)50(63)57-16-20-69-24-26-71-22-18-59-75(66,67)38-13-9-36(10-14-38)73-48-42-28-34(53)30-44(55)40(42)32-46(48)61(5)6/h7-14,27-30,45-48,58-59H,15-26,31-32H2,1-6H3,(H,56,62)(H,57,63)/t45-,46-,47-,48-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601178
(CHEMBL5202545)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381815
(US10272079, Compound 172)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCC(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)COCC(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C80H105Cl6N13O19S3/c1-97-46-66(63-40-57(81)43-72(84)69(63)49-97)54-7-4-10-60(37-54)119(106,107)93-22-28-115-34-31-112-25-19-90-77(103)87-16-13-80(96-75(100)52-118-53-76(101)102,14-17-88-78(104)91-20-26-113-32-35-116-29-23-94-120(108,109)61-11-5-8-55(38-61)67-47-98(2)50-70-64(67)41-58(82)44-73(70)85)15-18-89-79(105)92-21-27-114-33-36-117-30-24-95-121(110,111)62-12-6-9-56(39-62)68-48-99(3)51-71-65(68)42-59(83)45-74(71)86/h4-12,37-45,66-68,93-95H,13-36,46-53H2,1-3H3,(H,96,100)(H,101,102)(H2,87,90,103)(H2,88,91,104)(H2,89,92,105)/t66-,67-,68-/m0/s1 | PDB
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| US Patent
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381770
(US10272079, Compound 127)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C52H70Cl4N8O12S2/c1-63(2)47-33-41-43(29-35(53)31-45(41)55)49(47)75-37-7-11-39(12-8-37)77(67,68)61-19-23-73-27-25-71-21-17-59-51(65)57-15-5-6-16-58-52(66)60-18-22-72-26-28-74-24-20-62-78(69,70)40-13-9-38(10-14-40)76-50-44-30-36(54)32-46(56)42(44)34-48(50)64(3)4/h7-14,29-32,47-50,61-62H,5-6,15-28,33-34H2,1-4H3,(H2,57,59,65)(H2,58,60,66)/t47-,48-,49-,50-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426616
(N,N′-(2,2′-(2,2′-(2,2′-(1,...)Show SMILES CN1CC(c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)Nc2ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(c3)C3CN(C)Cc4c(Cl)cc(Cl)cc34)cc2)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C52H62Cl4N8O10S2/c1-63-31-45(43-27-37(53)29-49(55)47(43)33-63)35-5-3-7-41(25-35)75(67,68)59-15-19-73-23-21-71-17-13-57-51(65)61-39-9-11-40(12-10-39)62-52(66)58-14-18-72-22-24-74-20-16-60-76(69,70)42-8-4-6-36(26-42)46-32-64(2)34-48-44(46)28-38(54)30-50(48)56/h3-12,25-30,45-46,59-60H,13-24,31-34H2,1-2H3,(H2,57,61,65)(H2,58,62,66) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381785
(US10272079, Compound 142)Show SMILES CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12 |r| Show InChI InChI=1S/C84H113Cl6N11O21S3/c1-98-47-67(64-41-58(85)44-73(88)70(64)50-98)55-8-5-11-61(38-55)123(111,112)94-23-29-120-35-32-117-26-20-91-78(105)14-17-84(97-83(110)101(4)53-76(103)81(108)82(109)77(104)54-102,18-15-79(106)92-21-27-118-33-36-121-30-24-95-124(113,114)62-12-6-9-56(39-62)68-48-99(2)51-71-65(68)42-59(86)45-74(71)89)19-16-80(107)93-22-28-119-34-37-122-31-25-96-125(115,116)63-13-7-10-57(40-63)69-49-100(3)52-72-66(69)43-60(87)46-75(72)90/h5-13,38-46,67-69,76-77,81-82,94-96,102-104,108-109H,14-37,47-54H2,1-4H3,(H,91,105)(H,92,106)(H,93,107)(H,97,110)/t67-,68-,69-,76-,77+,81+,82+/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381792
(US10272079, Compound 149)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1 |r| Show InChI InChI=1S/C50H64Cl4N6O13S2/c1-59(2)45-29-39-41(25-33(51)27-43(39)53)49(45)72-35-5-9-37(10-6-35)74(63,64)57-15-19-69-23-21-67-17-13-55-47(61)31-71-32-48(62)56-14-18-68-22-24-70-20-16-58-75(65,66)38-11-7-36(8-12-38)73-50-42-26-34(52)28-44(54)40(42)30-46(50)60(3)4/h5-12,25-28,45-46,49-50,57-58H,13-24,29-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381743
(US10272079, Compound 100)Show SMILES O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1)c1ccc(cc1)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCCC2)cc1 |r| Show InChI InChI=1S/C60H76N6O12S2/c67-59(61-27-35-73-39-41-75-37-29-63-79(69,70)51-23-19-49(20-24-51)77-57-53-13-5-3-11-47(53)43-55(57)65-31-7-1-8-32-65)45-15-17-46(18-16-45)60(68)62-28-36-74-40-42-76-38-30-64-80(71,72)52-25-21-50(22-26-52)78-58-54-14-6-4-12-48(54)44-56(58)66-33-9-2-10-34-66/h3-6,11-26,55-58,63-64H,1-2,7-10,27-44H2,(H,61,67)(H,62,68)/t55-,56-,57-,58-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381710
(US10272079, Compound 67)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C58H78Cl4N8O16S2/c1-67-33-49(47-29-43(59)31-53(61)51(47)35-67)41-5-3-7-45(27-41)87(77,78)65-11-17-83-21-25-85-23-19-81-15-9-63-55(71)37-69(39-57(73)74)13-14-70(40-58(75)76)38-56(72)64-10-16-82-20-24-86-26-22-84-18-12-66-88(79,80)46-8-4-6-42(28-46)50-34-68(2)36-52-48(50)30-44(60)32-54(52)62/h3-8,27-32,49-50,65-66H,9-26,33-40H2,1-2H3,(H,63,71)(H,64,72)(H,73,74)(H,75,76)/t49-,50-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381678
(US10272079, Compound 35)Show SMILES CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(cc1)-c1nc(NC(N)=N)nc2ccc(Cl)cc12)CC(O)=O Show InChI InChI=1S/C39H57ClN10O12/c1-49(26-34(52)53)11-12-50(27-35(54)55)25-33(51)43-8-13-57-16-17-58-14-9-44-39(56)45-10-15-59-18-19-60-20-21-61-22-23-62-30-5-2-28(3-6-30)36-31-24-29(40)4-7-32(31)46-38(47-36)48-37(41)42/h2-7,24H,8-23,25-27H2,1H3,(H,43,51)(H,52,53)(H,54,55)(H2,44,45,56)(H4,41,42,46,47,48) | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50196789
(CHEMBL3892788)Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r| Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1 | PDB
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Sanofi-Aventis Deutschland GmbH
Curated by ChEMBL
| Assay Description
Inhibition of rat NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay |
J Med Chem 59: 8812-8829 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601180
(CHEMBL5170002)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601179
(CHEMBL5202068)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381822
(US10272079, Compound 179)Show SMILES CN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N(C)C)cc1)NC(=O)CCC(O)=O |r| Show InChI InChI=1S/C58H77Cl4N7O15S2/c1-58(67-54(72)14-15-55(73)74,18-16-52(70)63-20-24-79-28-30-81-26-22-65-85(75,76)42-10-6-40(7-11-42)83-56-46-32-38(59)34-48(61)44(46)36-50(56)68(2)3)19-17-53(71)64-21-25-80-29-31-82-27-23-66-86(77,78)43-12-8-41(9-13-43)84-57-47-33-39(60)35-49(62)45(47)37-51(57)69(4)5/h6-13,32-35,50-51,56-57,65-66H,14-31,36-37H2,1-5H3,(H,63,70)(H,64,71)(H,67,72)(H,73,74)/t50-,51-,56-,57-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381684
(US10272079, Compound 41)Show SMILES CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(CC1)c1cccc(c1)-c1nc(NC(N)=N)nc2ccc(Cl)cc12)CC(O)=O Show InChI InChI=1S/C43H65ClN12O11/c1-53(30-38(58)59)10-11-55(31-39(60)61)29-37(57)47-7-17-63-21-22-64-18-8-48-43(62)49-9-19-65-23-25-67-26-24-66-20-16-54-12-14-56(15-13-54)34-4-2-3-32(27-34)40-35-28-33(44)5-6-36(35)50-42(51-40)52-41(45)46/h2-6,27-28H,7-26,29-31H2,1H3,(H,47,57)(H,58,59)(H,60,61)(H2,48,49,62)(H4,45,46,50,51,52) | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381806
(US10272079, Compound 163)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)N[C@@H](CO)C(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C80H103Cl6N11O19S3/c1-95-46-65(62-40-56(81)43-71(84)68(62)49-95)53-7-4-10-59(37-53)117(105,106)90-22-28-114-34-31-111-25-19-87-75(99)13-16-80(94-79(104)93-74(52-98)78(102)103,17-14-76(100)88-20-26-112-32-35-115-29-23-91-118(107,108)60-11-5-8-54(38-60)66-47-96(2)50-69-63(66)41-57(82)44-72(69)85)18-15-77(101)89-21-27-113-33-36-116-30-24-92-119(109,110)61-12-6-9-55(39-61)67-48-97(3)51-70-64(67)42-58(83)45-73(70)86/h4-12,37-45,65-67,74,90-92,98H,13-36,46-52H2,1-3H3,(H,87,99)(H,88,100)(H,89,101)(H,102,103)(H2,93,94,104)/t65-,66-,67-,74-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381724
(US10272079, Compound 81)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CN(CCN(CC(O)=O)CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CC(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C54H70Cl4N8O14S2/c1-63-29-45(43-25-39(55)27-49(57)47(43)31-63)37-5-3-7-41(23-37)81(73,74)61-11-17-79-21-19-77-15-9-59-51(67)33-65(35-53(69)70)13-14-66(36-54(71)72)34-52(68)60-10-16-78-20-22-80-18-12-62-82(75,76)42-8-4-6-38(24-42)46-30-64(2)32-48-44(46)26-40(56)28-50(48)58/h3-8,23-28,45-46,61-62H,9-22,29-36H2,1-2H3,(H,59,67)(H,60,68)(H,69,70)(H,71,72)/t45-,46-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381677
(US10272079, Compound 34)Show SMILES COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(cc1)-c1nc(NC(N)=N)nc2ccc(Cl)cc12 Show InChI InChI=1S/C38H57ClN10O10/c1-49(26-33(50)42-9-13-53-2)27-34(51)43-10-14-54-17-18-55-15-11-44-38(52)45-12-16-56-19-20-57-21-22-58-23-24-59-30-6-3-28(4-7-30)35-31-25-29(39)5-8-32(31)46-37(47-35)48-36(40)41/h3-8,25H,9-24,26-27H2,1-2H3,(H,42,50)(H,43,51)(H2,44,45,52)(H4,40,41,46,47,48) | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM50601181
(CHEMBL5170188)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM426507
(N1,N4-bis(2-(2-(2-(2-(4-(6,8-dichloro-2-methyl-1,2...)Show SMILES CN1CC(c2ccc(cc2)S(=O)(=O)NCCOCCOCCOCCNC(=O)c2ccc(cc2)C(=O)NCCOCCOCCOCCNS(=O)(=O)c2ccc(cc2)C2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 Show InChI InChI=1S/C56H68Cl4N6O12S2/c1-65-35-49(47-31-43(57)33-53(59)51(47)37-65)39-7-11-45(12-8-39)79(69,70)63-17-21-75-25-29-77-27-23-73-19-15-61-55(67)41-3-5-42(6-4-41)56(68)62-16-20-74-24-28-78-30-26-76-22-18-64-80(71,72)46-13-9-40(10-14-46)50-36-66(2)38-52-48(50)32-44(58)34-54(52)60/h3-14,31-34,49-50,63-64H,15-30,35-38H2,1-2H3,(H,61,67)(H,62,68) | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381818
(US10272079, Compound 175)Show SMILES CN(CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)C(=O)CCC(N)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12 |r| Show InChI InChI=1S/C79H104Cl6N10O15S3/c1-90-49-67(64-43-58(80)46-73(83)70(64)52-90)55-10-7-13-61(40-55)111(99,100)87-22-28-105-34-37-108-31-25-93(4)76(96)16-19-79(86,20-17-77(97)94(5)26-32-109-38-35-106-29-23-88-112(101,102)62-14-8-11-56(41-62)68-50-91(2)53-71-65(68)44-59(81)47-74(71)84)21-18-78(98)95(6)27-33-110-39-36-107-30-24-89-113(103,104)63-15-9-12-57(42-63)69-51-92(3)54-72-66(69)45-60(82)48-75(72)85/h7-15,40-48,67-69,87-89H,16-39,49-54,86H2,1-6H3/t67-,68-,69-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381689
(US10272079, Compound 46)Show SMILES [#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6](-[#8])=O)-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1ccc(cc1)-c1nc(\[#7]=[#6](\[#7])-[#7])nc2ccc(Cl)cc12)-[#6]-[#6](-[#8])=O Show InChI InChI=1S/C43H65ClN12O11/c1-53(30-38(58)59)11-12-55(31-39(60)61)29-37(57)47-8-18-63-22-23-64-19-9-48-43(62)49-10-20-65-24-26-67-27-25-66-21-17-54-13-15-56(16-14-54)34-5-2-32(3-6-34)40-35-28-33(44)4-7-36(35)50-42(51-40)52-41(45)46/h2-7,28H,8-27,29-31H2,1H3,(H,47,57)(H,58,59)(H,60,61)(H2,48,49,62)(H4,45,46,50,51,52) | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381763
(US10272079, Compound 120)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CN(CCOCCOCCOCCN)CC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C56H78Cl4N8O13S2/c1-66-35-49(47-31-43(57)33-53(59)51(47)37-66)41-5-3-7-45(29-41)82(71,72)64-12-18-78-24-22-76-16-10-62-55(69)39-68(14-20-80-26-28-81-27-21-75-15-9-61)40-56(70)63-11-17-77-23-25-79-19-13-65-83(73,74)46-8-4-6-42(30-46)50-36-67(2)38-52-48(50)32-44(58)34-54(52)60/h3-8,29-34,49-50,64-65H,9-28,35-40,61H2,1-2H3,(H,62,69)(H,63,70)/t49-,50-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381789
(US10272079, Compound 146)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)N(CCO)CCOCCOCCNC(=O)NCCCN(CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)CCCNC(=O)NCCOCCOCCN(CCO)S(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C84H117Cl6N13O18S3/c1-97-55-73(70-49-64(85)52-79(88)76(70)58-97)61-10-4-13-67(46-61)122(110,111)101(25-31-104)28-37-119-43-40-116-34-19-94-82(107)91-16-7-22-100(23-8-17-92-83(108)95-20-35-117-41-44-120-38-29-102(26-32-105)123(112,113)68-14-5-11-62(47-68)74-56-98(2)59-77-71(74)50-65(86)53-80(77)89)24-9-18-93-84(109)96-21-36-118-42-45-121-39-30-103(27-33-106)124(114,115)69-15-6-12-63(48-69)75-57-99(3)60-78-72(75)51-66(87)54-81(78)90/h4-6,10-15,46-54,73-75,104-106H,7-9,16-45,55-60H2,1-3H3,(H2,91,94,107)(H2,92,95,108)(H2,93,96,109)/t73-,74-,75-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381673
(US10272079, Compound 30)Show SMILES [#6]-[#7](-[#6]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]S(=O)(=O)c1ccc(-[#8]-c2c(F)cc(\[#6]=[#6](/[#6])-[#6](=O)\[#7]=[#6](\[#7])-[#7])cc2F)cc1)-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]S(=O)(=O)c1ccc(-[#8]-c2c(F)cc(\[#6]=[#6](/[#6])-[#6](=O)\[#7]=[#6](\[#7])-[#7])cc2F)cc1 Show InChI InChI=1S/C58H78F4N12O16S2/c1-39(53(75)71-55(63)64)33-41-35-47(59)51(48(60)36-41)89-43-7-11-45(12-8-43)91(79,80)69-17-23-85-27-31-87-29-25-83-21-15-67-57(77)73(3)19-5-6-20-74(4)58(78)68-16-22-84-26-30-88-32-28-86-24-18-70-92(81,82)46-13-9-44(10-14-46)90-52-49(61)37-42(38-50(52)62)34-40(2)54(76)72-56(65)66/h7-14,33-38,69-70H,5-6,15-32H2,1-4H3,(H,67,77)(H,68,78)(H4,63,64,71,75)(H4,65,66,72,76)/b39-33+,40-34+ | PDB
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| US Patent
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381823
(CVD-0019453 | US10272079, Compound 002 | US1027207...)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C50H66Cl4N8O10S2/c1-61-31-43(41-27-37(51)29-47(53)45(41)33-61)35-7-5-9-39(25-35)73(65,66)59-15-19-71-23-21-69-17-13-57-49(63)55-11-3-4-12-56-50(64)58-14-18-70-22-24-72-20-16-60-74(67,68)40-10-6-8-36(26-40)44-32-62(2)34-46-42(44)28-38(52)30-48(46)54/h5-10,25-30,43-44,59-60H,3-4,11-24,31-34H2,1-2H3,(H2,55,57,63)(H2,56,58,64)/t43-,44-/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00037
BindingDB Entry DOI: 10.7270/Q2DB85X0 |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381820
(US10272079, Compound 177)Show SMILES CN(CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)C(=O)CCC(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc(c1)[C@@H]1CN(C)Cc2c(Cl)cc(Cl)cc12)NC(=O)COCC(O)=O |r| Show InChI InChI=1S/C83H108Cl6N10O19S3/c1-94-49-69(66-43-60(84)46-75(87)72(66)52-94)57-10-7-13-63(40-57)119(106,107)90-22-28-112-34-37-115-31-25-97(4)79(101)16-19-83(93-78(100)55-118-56-82(104)105,20-17-80(102)98(5)26-32-116-38-35-113-29-23-91-120(108,109)64-14-8-11-58(41-64)70-50-95(2)53-73-67(70)44-61(85)47-76(73)88)21-18-81(103)99(6)27-33-117-39-36-114-30-24-92-121(110,111)65-15-9-12-59(42-65)71-51-96(3)54-74-68(71)45-62(86)48-77(74)89/h7-15,40-48,69-71,90-92H,16-39,49-56H2,1-6H3,(H,93,100)(H,104,105)/t69-,70-,71-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381674
(US10272079, Compound 31)Show SMILES [#6]\[#6](=[#6]/c1cc(F)c(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#7]S(=O)(=O)c2ccc(-[#8]-c3c(F)cc(\[#6]=[#6](/[#6])-[#6](=O)\[#7]=[#6](\[#7])-[#7])cc3F)cc2)c(F)c1)-[#6](=O)\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C56H72F4N12O16S2/c1-37(51(73)69-53(61)62)31-39-33-45(57)49(46(58)34-39)87-41-3-7-43(8-4-41)89(77,78)67-13-21-83-25-29-85-27-23-81-19-11-65-55(75)71-15-17-72(18-16-71)56(76)66-12-20-82-24-28-86-30-26-84-22-14-68-90(79,80)44-9-5-42(6-10-44)88-50-47(59)35-40(36-48(50)60)32-38(2)52(74)70-54(63)64/h3-10,31-36,67-68H,11-30H2,1-2H3,(H,65,75)(H,66,76)(H4,61,62,69,73)(H4,63,64,70,74)/b37-31+,38-32+ | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381685
(US10272079, Compound 42)Show SMILES COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(CC1)c1cccc(c1)-c1nc(NC(N)=N)nc2ccc(Cl)cc12 Show InChI InChI=1S/C42H65ClN12O9/c1-53(30-37(56)46-8-17-59-2)31-38(57)47-9-18-60-22-23-61-19-10-48-42(58)49-11-20-62-24-26-64-27-25-63-21-16-54-12-14-55(15-13-54)34-5-3-4-32(28-34)39-35-29-33(43)6-7-36(35)50-41(51-39)52-40(44)45/h3-7,28-29H,8-27,30-31H2,1-2H3,(H,46,56)(H,47,57)(H2,48,49,58)(H4,44,45,50,51,52) | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381798
(US10272079, Compound 155)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCCC(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)CCC(O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C83H111Cl6N13O18S3/c1-100-51-69(66-45-60(84)48-75(87)72(66)54-100)57-10-4-13-63(42-57)121(109,110)96-27-33-118-39-36-115-30-24-93-80(106)90-21-7-18-83(99-78(103)16-17-79(104)105,19-8-22-91-81(107)94-25-31-116-37-40-119-34-28-97-122(111,112)64-14-5-11-58(43-64)70-52-101(2)55-73-67(70)46-61(85)49-76(73)88)20-9-23-92-82(108)95-26-32-117-38-41-120-35-29-98-123(113,114)65-15-6-12-59(44-65)71-53-102(3)56-74-68(71)47-62(86)50-77(74)89/h4-6,10-15,42-50,69-71,96-98H,7-9,16-41,51-56H2,1-3H3,(H,99,103)(H,104,105)(H2,90,93,106)(H2,91,94,107)(H2,92,95,108)/t69-,70-,71-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
Sodium/hydrogen exchanger 3
(Rattus norvegicus) | BDBM381800
(US10272079, Compound 157)Show SMILES CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)(CCC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)NC(=O)NCCS(O)(=O)=O)c2cc(Cl)cc(Cl)c2C1 |r| Show InChI InChI=1S/C79H103Cl6N11O19S4/c1-94-48-66(63-42-57(80)45-72(83)69(63)51-94)54-7-4-10-60(39-54)117(104,105)90-22-29-113-35-32-110-26-19-86-75(97)13-16-79(93-78(100)89-25-38-116(101,102)103,17-14-76(98)87-20-27-111-33-36-114-30-23-91-118(106,107)61-11-5-8-55(40-61)67-49-95(2)52-70-64(67)43-58(81)46-73(70)84)18-15-77(99)88-21-28-112-34-37-115-31-24-92-119(108,109)62-12-6-9-56(41-62)68-50-96(3)53-71-65(68)44-59(82)47-74(71)85/h4-12,39-47,66-68,90-92H,13-38,48-53H2,1-3H3,(H,86,97)(H,87,98)(H,88,99)(H2,89,93,100)(H,101,102,103)/t66-,67-,68-/m0/s1 | PDB
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GlaxoSmithKline
| Assay Description
Cell-based activity under Prompt Conditions. Rat or human NHE3-mediated Na+-dependent H+ antiport was measured using a modification of the pH sensiti... |
J Med Chem 51: 5663-79 (2008)
BindingDB Entry DOI: 10.7270/Q2251MHH |
More data for this
Ligand-Target Pair | |
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