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BDBM50180655 A-157378-0::A-157378.0::ABT-378::CHEBI:31781::Kaletra::LOPINAVIR::Lopinavir

SMILES: CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1

InChI Key: InChIKey=KJHKTHWMRKYKJE-SUGCFTRWSA-N

Data: 5 IC50  1 Kd

PDB links: 12 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50180655   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 0.00130n/an/an/an/an/a



Harvard University

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 protease


J Med Chem 59: 4171-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00886
BindingDB Entry DOI: 10.7270/Q26T0PKN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile salt export pump (BSEP)


(Homo sapiens (Human))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.73E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards nicotinic acetylcholine receptor (nACh) using [3H](-)-nicotine as radioligand in rat brain


Toxicol Sci 118: 485-500 (2010)


Article DOI: 10.1093/toxsci/kfq269
BindingDB Entry DOI: 10.7270/Q26Q20JN
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Reactome pathway
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UniProtKB/SwissProt

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PC sid
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Article
PubMed
n/an/a 4.70E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.73E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
UniProtKB/SwissProt

GoogleScholar
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50180655
PNG
(A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.10E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
More data for this
Ligand-Target Pair