Found 11 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Bile salt export pump
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of BSEP (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.85E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to NK1 receptor (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Histamine H1 receptor
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.85E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to histamine H1 receptor (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 2
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.85E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to CCR2 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.85E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to dopamine D2 receptor (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50444584
(CHEMBL3099718 | US9340549, 95)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)C#N |r,wU:17.22,7.8,wD:14.15,(26.78,-18.45,;28.12,-19.21,;26.8,-19.99,;29.01,-17.95,;30.48,-18.41,;31.72,-17.5,;30.5,-19.95,;29.04,-20.44,;28.31,-21.8,;26.77,-21.84,;26.04,-23.2,;26.85,-24.51,;28.4,-24.45,;29.12,-23.1,;31.75,-20.85,;31.74,-22.4,;33.08,-23.17,;34.42,-22.4,;34.41,-20.85,;33.08,-20.08,;35.74,-23.16,;37.07,-22.39,;38.4,-23.15,;38.41,-24.7,;39.75,-25.47,;37.08,-25.47,;35.74,-24.7,;37.09,-27.01,;37.09,-28.55,)| Show InChI InChI=1S/C23H26N4O2/c1-23(2)20(16-6-4-3-5-7-16)27(22(28)29-23)19-10-8-15(9-11-19)18-12-17(13-24)21(25)26-14-18/h3-7,12,14-15,19-20H,8-11H2,1-2H3,(H2,25,26)/t15-,19-,20-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >8.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >8.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50444585
(CHEMBL3099720 | US9340549, 65)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)-c1cnc(N)c(c1)-c1ncccn1 |r| Show InChI InChI=1S/C26H23N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-16,22H,1-2H3,(H2,27,30)/t22-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >8.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP1 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50444585
(CHEMBL3099720 | US9340549, 65)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)c1ccc(cc1)-c1cnc(N)c(c1)-c1ncccn1 |r| Show InChI InChI=1S/C26H23N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-16,22H,1-2H3,(H2,27,30)/t22-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | >1.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP2 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50444584
(CHEMBL3099718 | US9340549, 95)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)C#N |r,wU:17.22,7.8,wD:14.15,(26.78,-18.45,;28.12,-19.21,;26.8,-19.99,;29.01,-17.95,;30.48,-18.41,;31.72,-17.5,;30.5,-19.95,;29.04,-20.44,;28.31,-21.8,;26.77,-21.84,;26.04,-23.2,;26.85,-24.51,;28.4,-24.45,;29.12,-23.1,;31.75,-20.85,;31.74,-22.4,;33.08,-23.17,;34.42,-22.4,;34.41,-20.85,;33.08,-20.08,;35.74,-23.16,;37.07,-22.39,;38.4,-23.15,;38.41,-24.7,;39.75,-25.47,;37.08,-25.47,;35.74,-24.7,;37.09,-27.01,;37.09,-28.55,)| Show InChI InChI=1S/C23H26N4O2/c1-23(2)20(16-6-4-3-5-7-16)27(22(28)29-23)19-10-8-15(9-11-19)18-12-17(13-24)21(25)26-14-18/h3-7,12,14-15,19-20H,8-11H2,1-2H3,(H2,25,26)/t15-,19-,20-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP2 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 2
(Homo sapiens (Human)) | BDBM50444583
(CHEMBL3099716 | US9340549, 74)Show SMILES CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)| Show InChI InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description
Inhibition of PARP2 (unknown origin) |
ACS Med Chem Lett 4: 1218-23 (2013)
Article DOI: 10.1021/ml4003315
BindingDB Entry DOI: 10.7270/Q2DJ5H4R |
More data for this
Ligand-Target Pair | |
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