Found 4325 hits with Last Name = 'gao' and Initial = 'h' 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 |
|---|
Proto-oncogene tyrosine-protein kinase Src
(Homo sapiens (Human)) | BDBM13216
(BMS-354825 | CHEMBL1421 | DASATINIB | N-(2-Chloro-...)Show SMILES Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| 0.0160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112953
BindingDB Entry DOI: 10.7270/Q2KW5M3J |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279715
(CHEMBL4162544)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(F)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13FN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549385
(CHEMBL4777515)Show SMILES Fc1cnc2[nH]cc(-c3csc(NC(=O)Cc4cccc(OCCCC5CCNCC5)c4)n3)c2c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463499
(CHEMBL4250547)Show SMILES CCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C20H19N5O3S2/c1-2-30(27,28)25-14-6-3-5-13(9-14)10-18(26)24-20-23-17(12-29-20)16-11-22-19-15(16)7-4-8-21-19/h3-9,11-12,25H,2,10H2,1H3,(H,21,22)(H,23,24,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463484
(CHEMBL4248525)Show SMILES CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncccc34)c2)CC1 Show InChI InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279757
(CHEMBL4166160)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28?,35?,36?,37-,38?,39?,40?/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279763
(CHEMBL4162308)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(Cl)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| <1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463481
(CHEMBL4244717)Show SMILES CC(C)S(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C21H21N5O3S2/c1-13(2)31(28,29)26-15-6-3-5-14(9-15)10-19(27)25-21-24-18(12-30-21)17-11-23-20-16(17)7-4-8-22-20/h3-9,11-13,26H,10H2,1-2H3,(H,22,23)(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279744
(CHEMBL4165984)Show SMILES NS(=O)(=O)c1ccc(s1)-c1ncc(C#N)c(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C15H13N7O2S2/c16-6-9-7-18-15(11-3-4-13(25-11)26(17,23)24)20-14(9)19-12-5-10(21-22-12)8-1-2-8/h3-5,7-8H,1-2H2,(H2,17,23,24)(H2,18,19,20,21,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| <2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463492
(CHEMBL4241305)Show SMILES CCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C21H21N5O3S2/c1-2-9-31(28,29)26-15-6-3-5-14(10-15)11-19(27)25-21-24-18(13-30-21)17-12-23-20-16(17)7-4-8-22-20/h3-8,10,12-13,26H,2,9,11H2,1H3,(H,22,23)(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463500
(CHEMBL4243658)Show SMILES CCCCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C22H23N5O3S2/c1-2-3-10-32(29,30)27-16-7-4-6-15(11-16)12-20(28)26-22-25-19(14-31-22)18-13-24-21-17(18)8-5-9-23-21/h4-9,11,13-14,27H,2-3,10,12H2,1H3,(H,23,24)(H,25,26,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463479
(CHEMBL4249925)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463498
(CHEMBL4241959)Show SMILES COCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C21H21N5O4S2/c1-30-9-8-24-32(28,29)15-5-2-4-14(10-15)11-19(27)26-21-25-18(13-31-21)17-12-23-20-16(17)6-3-7-22-20/h2-7,10,12-13,24H,8-9,11H2,1H3,(H,22,23)(H,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549387
(CHEMBL4752045)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncc(F)cc23)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549386
(CHEMBL4778806)Show SMILES Fc1ccnc2[nH]cc(-c3csc(NC(=O)Cc4cccc(OCCCC5CCNCC5)c4)n3)c12 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549388
(CHEMBL4742150)Show SMILES CN1CCN(CCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncc(F)cc34)c2)CC1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463490
(CHEMBL4240605)Show SMILES CCCNS(=O)(=O)c1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C21H21N5O3S2/c1-2-8-24-31(28,29)15-6-3-5-14(10-15)11-19(27)26-21-25-18(13-30-21)17-12-23-20-16(17)7-4-9-22-20/h3-7,9-10,12-13,24H,2,8,11H2,1H3,(H,22,23)(H,25,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463491
(CHEMBL4245197)Show SMILES CN1CCN(CCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncccc34)c2)CC1 Show InChI InChI=1S/C25H28N6O2S/c1-30-8-10-31(11-9-30)12-13-33-19-5-2-4-18(14-19)15-23(32)29-25-28-22(17-34-25)21-16-27-24-20(21)6-3-7-26-24/h2-7,14,16-17H,8-13,15H2,1H3,(H,26,27)(H,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463495
(CHEMBL4244623)Show SMILES COc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C19H16N4O2S/c1-25-13-5-2-4-12(8-13)9-17(24)23-19-22-16(11-26-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11H,9H2,1H3,(H,20,21)(H,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463489
(CHEMBL4245089)Show SMILES Oc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C18H14N4O2S/c23-12-4-1-3-11(7-12)8-16(24)22-18-21-15(10-25-18)14-9-20-17-13(14)5-2-6-19-17/h1-7,9-10,23H,8H2,(H,19,20)(H,21,22,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50440252
(CHEMBL2426686)Show SMILES COc1ccc(CC(=O)N2CCC3(CN(C3)[C@@H]3CCc4cc(ccc34)-n3nccn3)CC2)nc1 |r| Show InChI InChI=1S/C26H30N6O2/c1-34-22-5-3-20(27-16-22)15-25(33)30-12-8-26(9-13-30)17-31(18-26)24-7-2-19-14-21(4-6-23(19)24)32-28-10-11-29-32/h3-6,10-11,14,16,24H,2,7-9,12-13,15,17-18H2,1H3/t24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting |
Bioorg Med Chem Lett 23: 5410-4 (2013)
Article DOI: 10.1016/j.bmcl.2013.07.044
BindingDB Entry DOI: 10.7270/Q25H7HP5 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279743
(CHEMBL4170479)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279773
(CHEMBL4173915)Show SMILES Cc1cnc(nc1Nc1cc([nH]n1)C1CC1)-c1ccc(s1)S(N)(=O)=O Show InChI InChI=1S/C15H16N6O2S2/c1-8-7-17-15(11-4-5-13(24-11)25(16,22)23)19-14(8)18-12-6-10(20-21-12)9-2-3-9/h4-7,9H,2-3H2,1H3,(H2,16,22,23)(H2,17,18,19,20,21) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 2
(Homo sapiens (Human)) | BDBM50463479
(CHEMBL4249925)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| <4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK2 (unknown origin) |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50440255
(CHEMBL2426683)Show SMILES COc1ccc(CC(=O)N2CCC3(CN(C3)[C@@H]3CCc4cc(ccc34)-c3nccs3)CC2)nc1 |r| Show InChI InChI=1S/C27H30N4O2S/c1-33-22-5-4-21(29-16-22)15-25(32)30-11-8-27(9-12-30)17-31(18-27)24-7-3-19-14-20(2-6-23(19)24)26-28-10-13-34-26/h2,4-6,10,13-14,16,24H,3,7-9,11-12,15,17-18H2,1H3/t24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting |
Bioorg Med Chem Lett 23: 5410-4 (2013)
Article DOI: 10.1016/j.bmcl.2013.07.044
BindingDB Entry DOI: 10.7270/Q25H7HP5 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549393
(CHEMBL4757625)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3nccc(F)c23)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50019921
(CHEMBL3287213)Show SMILES Cc1cn2cc(CC(=O)N3CCC4(CN(C4)[C@@H]4CCc5cc(ccc45)-c4ncccn4)CC3)nc2s1 |r| Show InChI InChI=1S/C28H30N6OS/c1-19-15-33-16-22(31-27(33)36-19)14-25(35)32-11-7-28(8-12-32)17-34(18-28)24-6-4-20-13-21(3-5-23(20)24)26-29-9-2-10-30-26/h2-3,5,9-10,13,15-16,24H,4,6-8,11-12,14,17-18H2,1H3/t24-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay |
ACS Med Chem Lett 5: 474-9 (2014)
Article DOI: 10.1021/ml400473x
BindingDB Entry DOI: 10.7270/Q2MS3VB3 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279720
(CHEMBL4177229)Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(CC#N)cc1 Show InChI InChI=1S/C22H17ClN6/c23-16-7-8-18-17(11-16)22(26-20-12-19(28-29-20)14-5-6-14)27-21(25-18)15-3-1-13(2-4-15)9-10-24/h1-4,7-8,11-12,14H,5-6,9H2,(H2,25,26,27,28,29) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte... |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463483
(CHEMBL4245242)Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463483
(CHEMBL4245242)Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| <5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549401
(CHEMBL4788786)Show SMILES CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncc(F)cc34)c2)CC1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463494
(CHEMBL4240883)Show InChI InChI=1S/C18H14N4OS/c23-16(9-12-5-2-1-3-6-12)22-18-21-15(11-24-18)14-10-20-17-13(14)7-4-8-19-17/h1-8,10-11H,9H2,(H,19,20)(H,21,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50386955
(CHEMBL2048820)Show SMILES Cc1cn2cc(CC(=O)N3CCC4(CN(Cc5ccc(cc5Cl)-n5nccn5)C4)CC3)nc2s1 Show InChI InChI=1S/C24H26ClN7OS/c1-17-12-31-14-19(28-23(31)34-17)10-22(33)30-8-4-24(5-9-30)15-29(16-24)13-18-2-3-20(11-21(18)25)32-26-6-7-27-32/h2-3,6-7,11-12,14H,4-5,8-10,13,15-16H2,1H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting |
Bioorg Med Chem Lett 23: 5410-4 (2013)
Article DOI: 10.1016/j.bmcl.2013.07.044
BindingDB Entry DOI: 10.7270/Q25H7HP5 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463491
(CHEMBL4245197)Show SMILES CN1CCN(CCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncccc34)c2)CC1 Show InChI InChI=1S/C25H28N6O2S/c1-30-8-10-31(11-9-30)12-13-33-19-5-2-4-18(14-19)15-23(32)29-25-28-22(17-34-25)21-16-27-24-20(21)6-3-7-26-24/h2-7,14,16-17H,8-13,15H2,1H3,(H,26,27)(H,28,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463497
(CHEMBL4249070)Show SMILES CC(C)NS(=O)(=O)c1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C21H21N5O3S2/c1-13(2)26-31(28,29)15-6-3-5-14(9-15)10-19(27)25-21-24-18(12-30-21)17-11-23-20-16(17)7-4-8-22-20/h3-9,11-13,26H,10H2,1-2H3,(H,22,23)(H,24,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463479
(CHEMBL4249925)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Serine/threonine-protein kinase PknB
(Mycobacterium tuberculosis) | BDBM50279737
(CHEMBL4170653)Show SMILES NS(=O)(=O)c1cccc(c1)-c1nc(Nc2cc([nH]n2)C2CC2)c2cc(Cl)ccc2n1 Show InChI InChI=1S/C20H17ClN6O2S/c21-13-6-7-16-15(9-13)20(24-18-10-17(26-27-18)11-4-5-11)25-19(23-16)12-2-1-3-14(8-12)30(22,28)29/h1-3,6-11H,4-5H2,(H2,22,28,29)(H2,23,24,25,26,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HMG-CoA reductase in rat liver microsomes |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463484
(CHEMBL4248525)Show SMILES CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncccc34)c2)CC1 Show InChI InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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| PC cid
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PDB
UniChem
| PDB
Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50463487
(CHEMBL4248883)Show SMILES O=C(Cc1ccc2OCOc2c1)Nc1nc(cs1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C19H14N4O3S/c24-17(7-11-3-4-15-16(6-11)26-10-25-15)23-19-22-14(9-27-19)13-8-21-18-12(13)2-1-5-20-18/h1-6,8-9H,7,10H2,(H,20,21)(H,22,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotomet... |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50440261
(CHEMBL2426677)Show SMILES COc1ccc(CC(=O)N2CCC3(CN(C3)[C@@H]3CCc4cc(ccc34)-c3ncccn3)CC2)cc1 |r| Show InChI InChI=1S/C29H32N4O2/c1-35-24-7-3-21(4-8-24)17-27(34)32-15-11-29(12-16-32)19-33(20-29)26-10-6-22-18-23(5-9-25(22)26)28-30-13-2-14-31-28/h2-5,7-9,13-14,18,26H,6,10-12,15-17,19-20H2,1H3/t26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay |
ACS Med Chem Lett 5: 474-9 (2014)
Article DOI: 10.1021/ml400473x
BindingDB Entry DOI: 10.7270/Q2MS3VB3 |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50440261
(CHEMBL2426677)Show SMILES COc1ccc(CC(=O)N2CCC3(CN(C3)[C@@H]3CCc4cc(ccc34)-c3ncccn3)CC2)cc1 |r| Show InChI InChI=1S/C29H32N4O2/c1-35-24-7-3-21(4-8-24)17-27(34)32-15-11-29(12-16-32)19-33(20-29)26-10-6-22-18-23(5-9-25(22)26)28-30-13-2-14-31-28/h2-5,7-9,13-14,18,26H,6,10-12,15-17,19-20H2,1H3/t26-/m1/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting |
Bioorg Med Chem Lett 23: 5410-4 (2013)
Article DOI: 10.1016/j.bmcl.2013.07.044
BindingDB Entry DOI: 10.7270/Q25H7HP5 |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50019921
(CHEMBL3287213)Show SMILES Cc1cn2cc(CC(=O)N3CCC4(CN(C4)[C@@H]4CCc5cc(ccc45)-c4ncccn4)CC3)nc2s1 |r| Show InChI InChI=1S/C28H30N6OS/c1-19-15-33-16-22(31-27(33)36-19)14-25(35)32-11-7-28(8-12-32)17-34(18-28)24-6-4-20-13-21(3-5-23(20)24)26-29-9-2-10-30-26/h2-3,5,9-10,13,15-16,24H,4,6-8,11-12,14,17-18H2,1H3/t24-/m1/s1 | PDB
Reactome pathway
KEGG
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| CHEMBL
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UniChem
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| Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S b... |
ACS Med Chem Lett 5: 474-9 (2014)
Article DOI: 10.1021/ml400473x
BindingDB Entry DOI: 10.7270/Q2MS3VB3 |
More data for this
Ligand-Target Pair | |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50019926
(CHEMBL3287218)Show SMILES Cc1cn2cc(CC(=O)N3CCC4(CN(C4)[C@@H]4CCc5cc(ccc45)-c4cc(C)ncn4)CC3)nc2s1 |r| Show InChI InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 | PDB
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| Purchase
CHEMBL
MCE
PC cid
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UniChem
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| PDB
Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay |
ACS Med Chem Lett 5: 474-9 (2014)
Article DOI: 10.1021/ml400473x
BindingDB Entry DOI: 10.7270/Q2MS3VB3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Growth hormone secretagogue receptor type 1
(Homo sapiens (Human)) | BDBM50019926
(CHEMBL3287218)Show SMILES Cc1cn2cc(CC(=O)N3CCC4(CN(C4)[C@@H]4CCc5cc(ccc45)-c4cc(C)ncn4)CC3)nc2s1 |r| Show InChI InChI=1S/C29H32N6OS/c1-19-11-25(31-18-30-19)22-3-5-24-21(12-22)4-6-26(24)35-16-29(17-35)7-9-33(10-8-29)27(36)13-23-15-34-14-20(2)37-28(34)32-23/h3,5,11-12,14-15,18,26H,4,6-10,13,16-17H2,1-2H3/t26-/m1/s1 | PDB
Reactome pathway
KEGG
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| Purchase
CHEMBL
MCE
PC cid
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UniChem
Patents
Similars
| PDB
Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S b... |
ACS Med Chem Lett 5: 474-9 (2014)
Article DOI: 10.1021/ml400473x
BindingDB Entry DOI: 10.7270/Q2MS3VB3 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50279743
(CHEMBL4170479)Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of hog kidney renin at 10e-9 M concentration |
ACS Med Chem Lett 8: 1224-1229 (2017)
Article DOI: 10.1021/acsmedchemlett.7b00239
BindingDB Entry DOI: 10.7270/Q2183910 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50378535
(CHEMBL1204012)Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12 Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25) | PDB
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| PDB
Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of JAK2 by radiometric assay |
Bioorg Med Chem Lett 19: 6529-33 (2009)
Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50097177
(CHEMBL3581126)Show InChI InChI=1S/C17H12ClN3O3S/c18-15-11(1-2-13-16(15)24-9-23-13)7-14(22)21-17-20-12(8-25-17)10-3-5-19-6-4-10/h1-6,8H,7,9H2,(H,20,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
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B.MOAD
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ... |
J Med Chem 58: 5028-37 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549397
(CHEMBL4800244)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nnc(s2)-c2c[nH]c3ncccc23)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549392
(CHEMBL4751643)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncc(O)cc23)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
Rho-associated protein kinase 1
(Homo sapiens (Human)) | BDBM50549395
(CHEMBL4781437)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(ncn2)-c2c[nH]c3ncccc23)c1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of ROCK1 (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127721
BindingDB Entry DOI: 10.7270/Q2805665 |
More data for this
Ligand-Target Pair | |
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