null

SMILES: COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O

InChI Key: InChIKey=HDQNDRCZSVEGSG-QHGAOEGBSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 236789   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
C-X-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	37
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description ⿿PathHunter HEK293-CXCR2⿝ or ⿿U2OS hCXCR1 β-arrestin⿝ cells (DiscoveRx Corporation) were seeded overnight at 10 000 cells/well (384-well...				US Patent US9388149 (2016) BindingDB Entry DOI: 10.7270/Q26W990K
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 1 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.20	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-C chemokine receptor type 6 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM236789 (US9388149, 20 | US9580412, Example 20) Show SMILES COC(=O)[C@H]1CCCN1C(=O)c1cccc(Nc2c(NC(C3CCCS3)c3ccc(C)o3)c(=O)c2=O)c1O |r,w:21.21| Show InChI InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
GALDERMA RESEARCH & DEVELOPMENT US Patent					Assay Description The in vitro affinity of the compounds of the present invention for the CXCR1 and CXCR2 receptors was determined on a functional test of the β-a...				US Patent US9580412 (2017) BindingDB Entry DOI: 10.7270/Q2222WT6
					More data for this Ligand-Target Pair