Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 465.6 BDBM50264279

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 hits in this display   

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
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.6	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]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.6	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]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	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]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	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]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant				Citation and Details Article DOI: 10.1016/j.bmcl.2021.128320 BindingDB Entry DOI: 10.7270/Q2Q2441F
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Mus musculus)	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	51	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]CXCL12 from mouse CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>6.20E+3	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]CXCL12 from CXCR4 in human Jurkat cells after 2 hrs by scintillation counting method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG expressed in HEK293 cells by patch clamp method				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair
Atypical chemokine receptor 3 (Homo sapiens (Human))	BDBM50264279 (CHEMBL4072602) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN2CCCN(CC2)c2c(CC)ccn3ccnc23)CC1 |r| Show InChI InChI=1S/C27H39N5O2/c1-2-21-8-14-31-15-9-28-26(31)25(21)30-11-3-10-29(16-17-30)19-20-6-12-32(13-7-20)27(33)23-18-22-4-5-24(23)34-22/h8-9,14-15,20,22-24H,2-7,10-13,16-19H2,1H3/t22-,23-,24+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Modulation of prolink-tagged human CXCR7 expressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment after 30 mins by beta-galactosi...				J Med Chem 61: 3685-3696 (2018) Article DOI: 10.1021/acs.jmedchem.8b00190 BindingDB Entry DOI: 10.7270/Q2KD21C4
					More data for this Ligand-Target Pair