new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'bergman' and Initial = 'da'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369584
PNG
(CHEMBL1790230)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.300n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13928
PNG
(2-[(8S,11S)-11-[(1R)-2-[benzene(3-methylbutyl)sulf...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25-,26+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
0.600 -54.8n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.600n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50086884
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-9-oxo-1,8-di...)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c1ccccc21
Show InChI InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PubMed
1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50086880
PNG
(Proteolytic Enzyme inhibitor)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)COS([O-])(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/p-1/t25-,28+,29+,30-,31-,32+,33-,34+,35-,36+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
PubMed
1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
PubMed
1.70n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory constant against HIV-1 protease


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13931
PNG
((2S)-N-[(2S,3R)-4-{[(8S,11S)-8-[(2R)-butan-2-yl]-7...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)N1CCCC1=O |r|
Show InChI InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24?,29-,30-,31+,33-,34-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
1.80 -51.9n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13933
PNG
((2S)-N-[(2S,3R)-4-{[(8S,11S)-8-[(2S)-butan-2-yl]-7...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CC)C(C)C |r|
Show InChI InChI=1S/C36H53N5O7/c1-6-23(5)33-35(46)37-17-8-18-48-27-15-11-25(12-16-27)20-29(34(45)41-33)38-21-30(43)28(19-24-9-13-26(42)14-10-24)39-36(47)32(22(3)4)40-31(44)7-2/h9-16,22-23,28-30,32-33,38,42-43H,6-8,17-21H2,1-5H3,(H,37,46)(H,39,47)(H,40,44)(H,41,45)/t23?,28-,29-,30+,32-,33-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
3 -50.6n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369797
PNG
(CHEMBL1794029)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C39H57N5O7/c1-5-25(4)36-38(48)41-18-8-20-51-29-14-10-26(11-15-29)21-30(37(47)44-36)31(40)23-33(45)32-22-27-12-16-28(17-13-27)50-19-7-6-9-34(46)43-35(24(2)3)39(49)42-32/h10-17,24-25,30-33,35-36,45H,5-9,18-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t25-,30+,31?,32-,33+,35-,36-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13932
PNG
(Macrocyclic Peptidomimetic Inhibitor 6 | tert-buty...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22?,26-,27-,28+,29-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
4 -49.9n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13929
PNG
((2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
4 -49.9n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369799
PNG
(CHEMBL1794024)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H50N4O6/c1-6-22(2)30-32(41)36-17-10-18-43-25-15-13-24(14-16-25)19-26(31(40)38-30)27(35)21-29(39)28(20-23-11-8-7-9-12-23)37-33(42)44-34(3,4)5/h7-9,11-16,22,26-30,39H,6,10,17-21,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,40)/t22-,26+,27?,28?,29+,30-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13930
PNG
((2S)-N-tert-butyl-1-[(2R)-2-[(8S,11S)-8-(carbamoyl...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2 |r|
Show InChI InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
5 -49.3n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50086886
PNG
(CHEMBL436149 | N-[14-Benzyl-18-(3-guanidino-propyl...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O |t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24?,26-,27-,28+,29+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13927
PNG
((2S,3S)-N-[(1S)-1-carbamoyl-2-methylpropyl]-2-{[(2...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23-,24-,25-,26-,29-,30-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem
MMDB
Article
PubMed
12 -47.0n/an/an/an/an/a6.537



University of Queensland



Assay Description
he Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in fl...


Biochemistry 38: 7978-88 (1999)


Article DOI: 10.1021/bi990174x
BindingDB Entry DOI: 10.7270/Q20000B3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50086883
PNG
(2-{2-[2-(8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-di...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccccc1)NC[C@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C38H55N7O8/c1-5-23(4)34(38(52)44-33(22(2)3)35(40)49)45-36(50)28(19-24-10-7-6-8-11-24)41-21-30(46)27-18-25-13-15-26(16-14-25)53-17-9-12-32(48)42-29(20-31(39)47)37(51)43-27/h6-8,10-11,13-16,22-23,27-30,33-34,41,46H,5,9,12,17-21H2,1-4H3,(H2,39,47)(H2,40,49)(H,42,48)(H,43,51)(H,44,52)(H,45,50)/t23?,27-,28?,29-,30-,33?,34?/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
12n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369800
PNG
(CHEMBL1232357)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)/t24-,29-,30-,32-,33-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PubMed
800n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369798
PNG
(CHEMBL1794028)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C42H63N7O7/c1-10-27(8)36(42(56)47-34(25(4)5)37(43)51)49-40(54)33(23-30-19-15-12-16-20-30)45-38(52)32(22-29-17-13-11-14-18-29)46-41(55)35(26(6)7)48-39(53)31(21-24(2)3)44-28(9)50/h11-20,24-27,31-36H,10,21-23H2,1-9H3,(H2,43,51)(H,44,50)(H,45,52)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t27-,31+,32+,33+,34+,35+,36+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.00E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme


J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 30n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 45n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354...


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 52n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 56n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 56n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354...


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 60n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells of HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 90n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50369584
PNG
(CHEMBL1790230)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C43H54N6O6/c1-5-28(4)39-42(53)44-22-11-23-55-32-19-16-30(17-20-32)25-36(41(52)49-39)45-26-37(50)35(24-29-12-7-6-8-13-29)47-43(54)38(27(2)3)48-40(51)34-21-18-31-14-9-10-15-33(31)46-34/h6-10,12-21,27-28,35-39,45,50H,5,11,22-26H2,1-4H3,(H,44,53)(H,47,54)(H,48,51)(H,49,52)/t28-,35+,36+,37-,38+,39+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 95n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354...


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 100n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-2 strain (ROD)


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
PubMed
n/an/a 110n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354...


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092152
PNG
(2-Benzyl-5-(10-sec-butyl-9,12-dioxo-2-oxa-8,11-dia...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27?,31-,32+,35+,36-,37+,38+/m1/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 110n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 430n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strain


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50092151
PNG
((10S,13S,1'R)-13-[1'-HYDROXY-2'-(N-P-AMINOBENZENES...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C32H48N4O6S/c1-22(2)17-18-36(43(40,41)27-15-11-25(33)12-16-27)21-29(37)28-20-24-9-13-26(14-10-24)42-19-7-5-6-8-30(38)35-31(23(3)4)32(39)34-28/h9-16,22-23,28-29,31,37H,5-8,17-21,33H2,1-4H3,(H,34,39)(H,35,38)/t28-,29+,31-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-2 strain (ROD)


J Med Chem 43: 3495-504 (2000)


BindingDB Entry DOI: 10.7270/Q2KH0P1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)