Compile Data Set for Download or QSAR

Found 4799 hits with Last Name = 'newhouse' and Initial = 'b'   

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
GTPase KRas (Homo sapiens (Human))	BDBM50503649 (CHEMBL4476113) Show SMILES CC1(CC1)c1cc(NCC(=O)N2CCN(CC2)C2CN(C2)C(=O)C=C)c(O)cc1Cl Show InChI InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of KRAS G12C mutant (unknown origin)				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01688 BindingDB Entry DOI: 10.7270/Q2TM7G15
					More data for this Ligand-Target Pair				3D Structure (crystal)
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617349 (US20230279025, Example 465) Show SMILES CCc1cccc2cccc(-c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N3CC4CCC(C3)N4)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.00100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617355 (US20230279025, Example 468) Show SMILES CCc1cccc2cc(O)cc(-c3ncc4c(nc(OC[C@]56CCCN5C[C@@H](F)C6)nc4c3F)N3CC4CCC(C3)N4)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579601 (CHEMBL4858364 | US11453683, Example 252 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(C#C)c(F)ccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617323 (US20230279025, Example 452 | US20230279025, Exampl...) Show SMILES C[C@@H]1CC1c1c(Cl)cc(O)cc1-c1ncc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F)N1CC2CCC(C1)N2 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617363 (US20230279025, Example 482) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@]45CCCN4C[C@@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(C#C)c(F)ccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617357 (US20230279025, Example 469) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@]45C[C@@H](F)CN4CCCC5)nc3c2F)N2CC3CCC(C2)N3)c2c(C#C)c(F)ccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573400 (US11453683, Example 259 | US20230279025, Example 4...) Show SMILES CCc1cccc2cc(O)cc(-c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N3CC4CCC(C3)N4)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	<0.00200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617351 (US20230279025, Example 466) Show SMILES CCc1cccc2cccc(-c3ncc4c(nc(OC[C@]56C[C@@H](O)CN5C[C@@H](O)C6)nc4c3F)N3CC4CCC(C3)N4)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617347 (US20230279025, Example 464) Show SMILES Fc1ccc2cccc(-c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N3CC4CCC(C3)N4)c2c1F Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.00700	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617345 (US20230279025, Example 463) Show SMILES Oc1cc(-c2ncc3c(nc(OCC4CCCN5CCCC45)nc3c2F)N2CC3CCC(C2)N3)c2ccccc2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.0120	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25619 ((1Z)-5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]...) Show SMILES Cn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C18H16N4O/c1-22-11-16(18(20-22)12-6-8-19-9-7-12)14-2-4-15-13(10-14)3-5-17(15)21-23/h2,4,6-11,17H,3,5H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0200	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM617339 (US20230279025, Example 460) Show SMILES Fc1ccc2cccc(-c3ncc4c(nc(OCC56CCCN5CCC6)nc4c3F)N3CC4CCC(C3)N4)c2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.0270	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25636 ((1Z)-5-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyr...) Show SMILES O=NC1CCc2cc(ccc12)-c1cn(nc1-c1ccncc1)C1CCNCC1 Show InChI InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,21,24H,2,4,7-8,11-12H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25625 ((1S,3R)-3-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H...) Show SMILES O[C@H]1CCC[C@H](C1)n1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O |r| Show InChI InChI=1S/C23H24N4O2/c28-19-3-1-2-18(13-19)27-14-21(23(25-27)15-8-10-24-11-9-15)17-4-6-20-16(12-17)5-7-22(20)26-29/h4,6,8-12,14,18-19,22,28H,1-3,5,7,13H2/t18-,19+,22?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25629 (3-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...) Show SMILES OCCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C20H20N4O2/c25-11-1-10-24-13-18(20(22-24)14-6-8-21-9-7-14)16-2-4-17-15(12-16)3-5-19(17)23-26/h2,4,6-9,12-13,19,25H,1,3,5,10-11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM616938 (US20230279025, Example 26 | US20230279025, Example...) Show SMILES Oc1cc(-c2ncc3c(nc(OCCN4C[C@@H]5C[C@H]4CO5)nc3c2F)N2CC3CCC(C2)N3)c2ccccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.0620	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25626 ((1R,3R)-3-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H...) Show SMILES O[C@@H]1CCC[C@H](C1)n1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O |r| Show InChI InChI=1S/C23H24N4O2/c28-19-3-1-2-18(13-19)27-14-21(23(25-27)15-8-10-24-11-9-15)17-4-6-20-16(12-17)5-7-22(20)26-29/h4,6,8-12,14,18-19,22,28H,1-3,5,7,13H2/t18-,19-,22?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573426 (US11453683, Example 284 | US20230279025, Example 2...) Show SMILES Oc1cc(Cl)c(c(c1)-c1ncc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F)N1CC2CCC(C1)N2)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573426 (US11453683, Example 284 | US20230279025, Example 2...) Show SMILES Oc1cc(Cl)c(c(c1)-c1ncc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F)N1CC2CCC(C1)N2)C(F)(F)F |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25628 (2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...) Show SMILES OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,18,24H,2,4,9-10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25618 ((1Z)-5-[3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihy...) Show SMILES O=NC1CCc2cc(ccc12)-c1c[nH]nc1-c1ccncc1 Show InChI InChI=1S/C17H14N4O/c22-21-16-4-2-12-9-13(1-3-14(12)16)15-10-19-20-17(15)11-5-7-18-8-6-11/h1,3,5-10,16H,2,4H2,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579600 (CHEMBL4857438 | US11453683, Example 251 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(Cl)cccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50484212 (CHEMBL1822264) Show SMILES COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)c4cccs4)c3F)cc12 Show InChI InChI=1S/C18H13F2N5O4S2/c1-29-18-10-7-9(8-21-16(10)23-24-18)22-17(26)14-11(19)4-5-12(15(14)20)25-31(27,28)13-3-2-6-30-13/h2-8,25H,1H3,(H,22,26)(H,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
ArrayBioPharma Curated by ChEMBL					Assay Description Inhibition of full length B-Raf V600E mutant				Bioorg Med Chem Lett 21: 5533-7 (2011) Article DOI: 10.1016/j.bmcl.2011.06.097 BindingDB Entry DOI: 10.7270/Q28K7CX8
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579600 (CHEMBL4857438 | US11453683, Example 251 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(Cl)cccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25638 ((1Z)-5-[1-(oxan-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-...) Show SMILES O=NC1CCc2cc(ccc12)-c1cn(nc1-c1ccncc1)C1CCOCC1 Show InChI InChI=1S/C22H22N4O2/c27-25-21-4-2-16-13-17(1-3-19(16)21)20-14-26(18-7-11-28-12-8-18)24-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,21H,2,4,7-8,11-12H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25641 (3-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...) Show SMILES CNC1CCCC(C1)n1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C24H27N5O/c1-25-19-3-2-4-20(14-19)29-15-22(24(27-29)16-9-11-26-12-10-16)18-5-7-21-17(13-18)6-8-23(21)28-30/h5,7,9-13,15,19-20,23,25H,2-4,6,8,14H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579595 (CHEMBL4863339 | US11453683, Example 185 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CC3CCC(C2)N3)c2c(cccc2c1)C#C Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579595 (CHEMBL4863339 | US11453683, Example 185 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CC3CCC(C2)N3)c2c(cccc2c1)C#C Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25624 ((1R,2R)-2-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H...) Show SMILES O[C@@H]1CCC[C@H]1n1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O |r| Show InChI InChI=1S/C22H22N4O2/c27-21-3-1-2-20(21)26-13-18(22(24-26)14-8-10-23-11-9-14)16-4-6-17-15(12-16)5-7-19(17)25-28/h4,6,8-13,19-21,27H,1-3,5,7H2/t19?,20-,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25637 ((1Z)-5-[1-(1-methylpiperidin-4-yl)-3-(pyridin-4-yl...) Show SMILES CN1CCC(CC1)n1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C23H25N5O/c1-27-12-8-19(9-13-27)28-15-21(23(25-28)16-6-10-24-11-7-16)18-2-4-20-17(14-18)3-5-22(20)26-29/h2,4,6-7,10-11,14-15,19,22H,3,5,8-9,12-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.340	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM565148 (US11414404, Ex. # 25 | US11634409, Example 25) Show SMILES Cc1c(Nc2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2Cl)ccc2ncn(C)c(=O)c12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged “tracer” bound to B-Raf via TR-FRET from...				Citation and Details BindingDB Entry DOI: 10.7270/Q2JD511G
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM565148 (US11414404, Ex. # 25 | US11634409, Example 25) Show SMILES Cc1c(Nc2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2Cl)ccc2ncn(C)c(=O)c12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.340	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2FT8R02
					More data for this Ligand-Target Pair
Estrogen receptor beta (RAT-Rattus norvegicus)	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.354	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc Curated by ChEMBL					Assay Description Inhibition of estradiol binding to estrogen receptor				J Med Chem 41: 2928-31 (1998) Article DOI: 10.1021/jm980048b BindingDB Entry DOI: 10.7270/Q20C4ZGS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM25634 (3-{4-[(1Z)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5...) Show SMILES NCCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O Show InChI InChI=1S/C20H21N5O/c21-8-1-11-25-13-18(20(23-25)14-6-9-22-10-7-14)16-2-4-17-15(12-16)3-5-19(17)24-26/h2,4,6-7,9-10,12-13,19H,1,3,5,8,11,21H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	7.2	22
Array BioPharma					Assay Description Activity of human recombinant B-Raf protein was assessed in vitro by assay of the incorporation of radiolabeled phosphate to recombinant MAP kinase (...				Bioorg Med Chem Lett 18: 4692-5 (2008) Article DOI: 10.1016/j.bmcl.2008.07.002 BindingDB Entry DOI: 10.7270/Q2NK3CBJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf (Homo sapiens (Human))	BDBM50485033 (CHEMBL2023502) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(Nc3cnn(C)c3)nc2n(C)c1=O |(13.75,-37.45,;12.42,-36.67,;11.08,-37.45,;9.76,-36.68,;8.98,-35.34,;10.52,-35.34,;8.42,-37.46,;7.09,-36.69,;7.08,-35.14,;5.74,-34.38,;4.42,-35.14,;3.08,-34.38,;4.42,-36.69,;5.75,-37.46,;5.75,-39,;3.08,-37.46,;1.76,-36.68,;.43,-37.45,;-.9,-36.67,;-2.23,-37.44,;-2.23,-38.98,;-3.57,-39.75,;-4.82,-38.87,;-4.86,-37.33,;-6.33,-36.88,;-7.21,-38.15,;-8.75,-38.18,;-6.28,-39.37,;-.91,-39.74,;.42,-38.98,;1.76,-39.75,;1.76,-41.29,;3.09,-38.99,;4.42,-39.75,)| Show InChI InChI=1S/C21H21F2N7O3S/c1-4-7-34(32,33)28-16-6-5-15(22)17(18(16)23)14-8-12-9-24-21(26-13-10-25-29(2)11-13)27-19(12)30(3)20(14)31/h5-6,8-11,28H,4,7H2,1-3H3,(H,24,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma, Inc. Curated by ChEMBL					Assay Description Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified ...				Bioorg Med Chem Lett 22: 3387-91 (2012) Article DOI: 10.1016/j.bmcl.2012.04.015 BindingDB Entry DOI: 10.7270/Q24J0HZ4
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579601 (CHEMBL4858364 | US11453683, Example 252 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(C#C)c(F)ccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579594 (CHEMBL4859236 | US11453683, Example 36 | US2023027...) Show SMILES Oc1cc(-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CC3CCC(C2)N3)c2c(Cl)cccc2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579597 (CHEMBL4876040 | US11453683, Example 243 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(cccc2c1)C#C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 [8-360] (Homo sapiens (Human))	BDBM193676 (US9670208, Example 295 4-(3-(cyclopropylmethyl)-[1...) Show SMILES Cn1nccc1Nc1cc(ccn1)-c1ccn2c(CC3CC3)nnc2c1 Show InChI InChI=1S/C19H19N7/c1-25-17(5-8-21-25)22-16-11-14(4-7-20-16)15-6-9-26-18(10-13-2-3-13)23-24-19(26)12-15/h4-9,11-13H,2-3,10H2,1H3,(H,20,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.3	n/a
Array BioPharma Inc.; Genentech, Inc. US Patent					Assay Description Compounds were tested in an enzymatic assay using human ERK-2 (Mitogen Activated Kinase 1), recombinantly expressed as an n-terminal 6-His fusion pro...				US Patent US9670208 (2017) BindingDB Entry DOI: 10.7270/Q2RJ4GMB
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573433 (US11453683, Example 63 | US20230279025, Example 63) Show SMILES CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(c(F)c2n1)-c1cc(O)cc2cccc(Cl)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573644 (US11453683, Example 439 | US20230279025, Example 4...) Show SMILES CN(C)C(=O)OC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(c(F)c4n3)-c3cccc4ccc(F)c(C#C)c34)CCCN12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573484 (US11453683, Example 340 | US20230279025, Example 3...) Show SMILES Oc1ccc(OC(F)(F)F)c(c1)-c1ncc2c(nc(OCC34CCCN3C[C@H](F)C4)nc2c1F)N1CC2CCC(C1)N2 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2QR5281
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573644 (US11453683, Example 439 | US20230279025, Example 4...) Show SMILES CN(C)C(=O)OC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(c(F)c4n3)-c3cccc4ccc(F)c(C#C)c34)CCCN12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573433 (US11453683, Example 63 | US20230279025, Example 63) Show SMILES CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(c(F)c2n1)-c1cc(O)cc2cccc(Cl)c12 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM573484 (US11453683, Example 340 | US20230279025, Example 3...) Show SMILES Oc1ccc(OC(F)(F)F)c(c1)-c1ncc2c(nc(OCC34CCCN3C[C@H](F)C4)nc2c1F)N1CC2CCC(C1)N2 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579597 (CHEMBL4876040 | US11453683, Example 243 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(cccc2c1)C#C |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579601 (CHEMBL4858364 | US11453683, Example 252 | US202302...) Show SMILES Oc1cc(-c2ncc3c(nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)N2CC3CCC(C2)N3)c2c(C#C)c(F)ccc2c1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
GTPase KRas [G12D] (Homo sapiens (Human))	BDBM50579594 (CHEMBL4859236 | US11453683, Example 36 | US2023027...) Show SMILES Oc1cc(-c2ncc3c(nc(OCC45CCCN4CCC5)nc3c2F)N2CC3CCC(C2)N3)c2c(Cl)cccc2c1 Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Table 2: The ability of a compound to bind to KRAS G12D was measured using a TR-FRET displacement assay. Biotinylated GDP-loaded recombinant human KR...				Citation and Details BindingDB Entry DOI: 10.7270/Q2PR807K
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase B-raf [V600E] (Homo sapiens (Human))	BDBM565192 (US11414404, Ex. # 69 | US11634409, Example 69) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1C#N Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2FT8R02
					More data for this Ligand-Target Pair

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