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129 similar compounds to monomer 50022815

Wt: 1202.6
BDBM86672
Purchase
Wt: 1216.6
BDBM50136478
Wt: 1232.6
BDBM50033058
Wt: 1246.6
BDBM50033061
Wt: 1216.6
BDBM50037808
Wt: 1216.6
BDBM50037809
Wt: 1090.3
BDBM50068569
Wt: 1232.6
BDBM50026894
Wt: 1202.6
BDBM50119393
Wt: 1204.5
BDBM50119394
Wt: 1214.6
BDBM50119395
Wt: 1188.5
BDBM50119396
Wt: 1202.6
BDBM50119397
Wt: 1202.6
BDBM50119398
Wt: 1188.5
BDBM50119399
Displayed 1 to 15 (of 129 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 86672,50136478,50033058,50033061,50037808,50037809,50068569,50026894,50119393,50119394,50119395,50119396,50119397,50119398,50119399   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Mammalian target of Rapamycin (mTORC1)


(Homo sapiens (human))
BDBM50068569
PNG
(27-Ethyl-30-(1-hydroxy-2-methyl-hex-4-enyl)-3,6-di...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)CN(C)C1=O)C(C)C)C(C)C
Show InChI InChI=1S/C54H95N11O12/c1-21-23-24-32(11)44(67)43-49(72)58-37(22-2)51(74)61(16)27-40(66)55-33(12)46(69)59-41(30(7)8)53(76)62(17)36(15)47(70)56-34(13)45(68)57-35(14)50(73)64(19)39(26-29(5)6)52(75)63(18)38(25-28(3)4)48(71)60-42(31(9)10)54(77)65(43)20/h21,23,28-39,41-44,67H,22,24-27H2,1-20H3,(H,55,66)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,60,71)/b23-21+/t32-,33-,34+,35-,36+,37+,38+,39-,41+,42+,43+,44-/m1/s1
PDB
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PubMed
50n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity


Citation and Details
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM86672
PNG
(CAS_2909 | Cyclosporin A | NSC_2909)
Show SMILES CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)
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1.20E+3n/an/an/an/an/an/an/an/a



German Cancer Research Center

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50033058
PNG
(33-(1-Hydroxy-2-methyl-hex-4-enyl)-30-(3-hydroxy-p...)
Show SMILES C\C=C\C[C@@H](C)[C@@H](O)[C@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CCCO)NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O13/c1-24-25-27-41(14)53(77)52-57(81)66-44(28-26-29-75)59(83)68(17)34-49(76)69(18)45(30-35(2)3)56(80)67-50(39(10)11)62(86)70(19)46(31-36(4)5)55(79)64-42(15)54(78)65-43(16)58(82)71(20)47(32-37(6)7)60(84)72(21)48(33-38(8)9)61(85)73(22)51(40(12)13)63(87)74(52)23/h24-25,35-48,50-53,75,77H,26-34H2,1-23H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b25-24+/t41-,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53-/m1/s1
PDB
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n/an/a 450n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against cyclophilin A by ELISA


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50033061
PNG
(27-Hydroxymethyl-33-(1-hydroxy-2-methyl-hex-4-enyl...)
Show SMILES CCC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C
Show InChI InChI=1S/C64H115N11O13/c1-25-27-29-41(15)53(77)52-57(81)67-44(28-26-2)59(83)73(22)49(34-76)62(86)69(18)46(31-36(5)6)56(80)68-50(39(11)12)63(87)70(19)45(30-35(3)4)55(79)65-42(16)54(78)66-43(17)58(82)71(20)47(32-37(7)8)60(84)72(21)48(33-38(9)10)61(85)74(23)51(40(13)14)64(88)75(52)24/h25,27,35-53,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42-,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against cyclophilin A by rotamase assay


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50033058
PNG
(33-(1-Hydroxy-2-methyl-hex-4-enyl)-30-(3-hydroxy-p...)
Show SMILES C\C=C\C[C@@H](C)[C@@H](O)[C@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CCCO)NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O13/c1-24-25-27-41(14)53(77)52-57(81)66-44(28-26-29-75)59(83)68(17)34-49(76)69(18)45(30-35(2)3)56(80)67-50(39(10)11)62(86)70(19)46(31-36(4)5)55(79)64-42(15)54(78)65-43(16)58(82)71(20)47(32-37(6)7)60(84)72(21)48(33-38(8)9)61(85)73(22)51(40(12)13)63(87)74(52)23/h24-25,35-48,50-53,75,77H,26-34H2,1-23H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b25-24+/t41-,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53-/m1/s1
PDB
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n/an/a 256n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against cyclophilin A by rotamase assay


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50033061
PNG
(27-Hydroxymethyl-33-(1-hydroxy-2-methyl-hex-4-enyl...)
Show SMILES CCC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C
Show InChI InChI=1S/C64H115N11O13/c1-25-27-29-41(15)53(77)52-57(81)67-44(28-26-2)59(83)73(22)49(34-76)62(86)69(18)46(31-36(5)6)56(80)68-50(39(11)12)63(87)70(19)45(30-35(3)4)55(79)65-42(16)54(78)66-43(17)58(82)71(20)47(32-37(7)8)60(84)72(21)48(33-38(9)10)61(85)74(23)51(40(13)14)64(88)75(52)24/h25,27,35-53,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42-,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m1/s1
PDB
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n/an/a 93n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against cyclophilin A by ELISA


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair
fMet-Leu-Phe receptor 1/2


(Homo sapiens)
BDBM50026894
PNG
(CHEMBL2372465)
Show SMILES CC\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@H](CC(C)(C)O)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C
Show InChI InChI=1/C63H113N11O13/c1-25-27-28-29-40(13)52(76)51-56(80)66-43(26-2)58(82)68(18)34-48(75)69(19)47(33-63(16,17)87)55(79)67-49(38(9)10)61(85)70(20)44(30-35(3)4)54(78)64-41(14)53(77)65-42(15)57(81)71(21)45(31-36(5)6)59(83)72(22)46(32-37(7)8)60(84)73(23)50(39(11)12)62(86)74(51)24/h27-28,35-47,49-52,76,87H,25-26,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t40-,41+,42-,43+,44-,45+,46+,47+,49-,50+,51+,52-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against human formylpeptide receptor (FPR) of human leukemia HL-60 cells


J Med Chem 45: 4613-28 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119395
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18...)
Show SMILES CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)C(C(C)C=C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C63H111N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)45(30-35(4)5)56(79)67-50(39(12)13)62(85)70(20)46(31-36(6)7)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(8)9)60(83)72(22)48(33-38(10)11)61(84)73(23)51(40(14)26-2)63(86)74(52)24/h25-26,28,35-48,50-53,76H,2,27,29-34H2,1,3-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40?,41-,42?,43-,44?,45-,46-,47+,48+,50-,51?,52?,53-/m1/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119394
PNG
(24-(1-Hydroxy-ethyl)-27-(1-hydroxy-2-methyl-hex-4-...)
Show SMILES C\C=C\C[C@@H](C)[C@@H](O)C1N(C)C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C(NC1=O)C(C)O)C(C)C)C(C)C
Show InChI InChI=1S/C61H109N11O13/c1-24-25-26-38(14)51(75)50-56(80)66-49(41(17)73)59(83)67(18)31-46(74)68(19)42(27-32(2)3)54(78)64-47(36(10)11)60(84)70(21)43(28-33(4)5)53(77)62-39(15)52(76)63-40(16)57(81)71(22)45(30-35(8)9)58(82)69(20)44(29-34(6)7)55(79)65-48(37(12)13)61(85)72(50)23/h24-25,32-45,47-51,73,75H,26-31H2,1-23H3,(H,62,77)(H,63,76)(H,64,78)(H,65,79)(H,66,80)/b25-24+/t38-,39?,40-,41?,42-,43-,44+,45+,47-,48?,49?,50?,51-/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119393
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hept-4-enyl)-6,9,1...)
Show SMILES CC\C=C\C[C@@H](C)[C@@H](O)C1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-29-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-47(74)71(22)49(38(11)12)55(78)66-48(37(9)10)61(84)68(19)44(30-34(3)4)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(5)6)59(82)70(21)46(32-36(7)8)60(83)72(23)50(39(13)14)62(85)73(51)24/h27-28,34-46,48-52,75H,25-26,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-27+/t40-,41?,42-,43?,44-,45+,46+,48-,49?,50+,51?,52-/m1/s1
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n/an/a 1.11E+4n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119396
PNG
(27-Ethyl-30-(1-hydroxy-2-methyl-hex-4-enyl)-3,6,15...)
Show SMILES CCC1NC(=O)C(NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C)[C@H](O)[C@H](C)C\C=C\C
Show InChI InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)49-55(78)64-42(25-2)58(81)67(18)32-47(73)68(19)43(28-33(3)4)54(77)65-48(37(11)12)61(84)69(20)44(29-34(5)6)53(76)62-40(16)52(75)63-41(17)57(80)70(21)45(30-35(7)8)59(82)71(22)46(31-36(9)10)60(83)72(23)50(38(13)14)56(79)66-49/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)(H,66,79)/b26-24+/t39-,40?,41-,42?,43-,44-,45+,46+,48-,49?,50+,51-/m1/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119397
PNG
(33-(1-Hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetra...)
Show SMILES C\C=C\C[C@@H](C)[C@@H](O)C1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C(NC1=O)C(C)C)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-25-26-27-40(16)52(75)51-57(80)67-48(37(10)11)60(83)68(19)32-47(74)69(20)44(29-34(4)5)56(79)66-49(38(12)13)61(84)71(22)45(30-35(6)7)54(77)63-41(17)53(76)64-42(18)58(81)70(21)46(31-36(8)9)55(78)65-43(28-33(2)3)59(82)72(23)50(39(14)15)62(85)73(51)24/h25-26,33-46,48-52,75H,27-32H2,1-24H3,(H,63,77)(H,64,76)(H,65,78)(H,66,79)(H,67,80)/b26-25+/t40-,41?,42-,43?,44-,45-,46+,48?,49-,50+,51?,52-/m1/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119398
PNG
(33-(1-Hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetra...)
Show SMILES CCCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)[C@@H](C)NC(=O)C(C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C62H111N11O12/c1-24-26-28-40(15)52(75)51-57(80)65-43(27-25-2)58(81)68(18)33-48(74)69(19)45(30-35(5)6)56(79)67-49(38(11)12)61(84)70(20)46(31-36(7)8)55(78)64-41(16)53(76)63-42(17)54(77)66-44(29-34(3)4)59(82)71(21)47(32-37(9)10)60(83)72(22)50(39(13)14)62(85)73(51)23/h24,26,34-47,49-52,75H,25,27-33H2,1-23H3,(H,63,76)(H,64,78)(H,65,80)(H,66,77)(H,67,79)/b26-24+/t40-,41?,42-,43?,44?,45-,46-,47+,49-,50+,51?,52-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50119399
PNG
(30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18...)
Show SMILES CCC1NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Show InChI InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-56(79)64-42(25-2)58(81)67(18)32-47(73)68(19)44(29-34(5)6)54(77)66-48(37(11)12)55(78)65-43(28-33(3)4)53(76)62-40(16)52(75)63-41(17)57(80)69(20)45(30-35(7)8)59(82)70(21)46(31-36(9)10)60(83)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,77)/b26-24+/t39-,40?,41-,42?,43?,44-,45+,46+,48-,49+,50?,51-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Strasbourg 1 University

Curated by ChEMBL


Assay Description
Inhibitory activity against Human MDR1 P-Glycoprotein ABC Transporter using leukemia CEM cells


J Med Chem 45: 4598-612 (2002)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50136478
PNG
(CHEMBL3038091 | Cyclosporin A analogue)
Show SMILES CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53+/m0/s1
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n/an/a 934n/an/an/an/an/an/a



Centre de Recherche de Paris

Curated by ChEMBL


Assay Description
Immunosuppressive activity was measured by inhibition of the IL-2 production in Jurkat cells.


Bioorg Med Chem Lett 13: 4415-9 (2003)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50136478
PNG
(CHEMBL3038091 | Cyclosporin A analogue)
Show SMILES CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53+/m0/s1
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n/an/a 293n/an/an/an/an/an/a



Centre de Recherche de Paris

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV-1 RT in CEM4 cell line


Bioorg Med Chem Lett 13: 4415-9 (2003)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50037809
PNG
((R)-30-Ethyl-33-((E)-(1R,2R)-1-hydroxy-2-methyl-he...)
Show SMILES CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43+,44?,45-,46-,47-,48-,50-,51-,52-,53+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)


J Med Chem 37: 3674-6 (1994)

More data for this
Ligand-Target Pair
Cyclophilin A


(Homo sapiens (Human))
BDBM50037808
PNG
((S)-30-Ethyl-33-((E)-(1R,2R)-1-hydroxy-2-methyl-he...)
Show SMILES CC[C@H](C)C[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)C([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O12/c1-25-28-29-41(15)53(76)52-57(80)66-44(27-3)59(82)68(18)34-49(75)69(19)46(33-40(14)26-2)56(79)67-50(38(10)11)62(85)70(20)45(30-35(4)5)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-36(6)7)60(83)72(22)48(32-37(8)9)61(84)73(23)51(39(12)13)63(86)74(52)24/h25,28,35-48,50-53,76H,26-27,29-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-25+/t40-,41+,42-,43-,44-,45-,46-,47-,48-,50-,51-,52?,53+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro binding affinity to cyclophilin A (CyP-A)


J Med Chem 37: 3674-6 (1994)

More data for this
Ligand-Target Pair
Interleukin-2


(Mus musculus)
BDBM50033058
PNG
(33-(1-Hydroxy-2-methyl-hex-4-enyl)-30-(3-hydroxy-p...)
Show SMILES C\C=C\C[C@@H](C)[C@@H](O)[C@H]1N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](CCCO)NC1=O)C(C)C
Show InChI InChI=1S/C63H113N11O13/c1-24-25-27-41(14)53(77)52-57(81)66-44(28-26-29-75)59(83)68(17)34-49(76)69(18)45(30-35(2)3)56(80)67-50(39(10)11)62(86)70(19)46(31-36(4)5)55(79)64-42(15)54(78)65-43(16)58(82)71(20)47(32-37(6)7)60(84)72(21)48(33-38(8)9)61(85)73(22)51(40(12)13)63(87)74(52)23/h24-25,35-48,50-53,75,77H,26-34H2,1-23H3,(H,64,79)(H,65,78)(H,66,81)(H,67,80)/b25-24+/t41-,42-,43+,44-,45-,46-,47-,48-,50-,51-,52-,53-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair
Interleukin-2


(Mus musculus)
BDBM50033061
PNG
(27-Hydroxymethyl-33-(1-hydroxy-2-methyl-hex-4-enyl...)
Show SMILES CCC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C
Show InChI InChI=1S/C64H115N11O13/c1-25-27-29-41(15)53(77)52-57(81)67-44(28-26-2)59(83)73(22)49(34-76)62(86)69(18)46(31-36(5)6)56(80)68-50(39(11)12)63(87)70(19)45(30-35(3)4)55(79)65-42(16)54(78)66-43(17)58(82)71(20)47(32-37(7)8)60(84)72(21)48(33-38(9)10)61(85)74(23)51(40(13)14)64(88)75(52)24/h25,27,35-53,76-77H,26,28-34H2,1-24H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/b27-25+/t41-,42-,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Sandoz Pharma Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)


J Med Chem 38: 3361-7 (1995)

More data for this
Ligand-Target Pair