Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50013534   

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))	BDBM50264278 (CHEMBL4064803) Show SMILES COc1ccc2cccnc2c1N1CCCN(Cc2csc(n2)-c2ccccc2)CC1 Show InChI InChI=1S/C25H26N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,18H,6,13-17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9	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 (Homo sapiens (Human))	BDBM50567153 (CHEMBL4855707) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccc2cccnc12)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	17	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 (Homo sapiens (Human))	BDBM50567152 (CHEMBL4877999) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccc2scnc12)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	40	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 (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 (Homo sapiens (Human))	BDBM50567151 (CHEMBL4848754) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	52	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 (Homo sapiens (Human))	BDBM50567148 (CHEMBL4875191) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N1CCC[C@H]1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	53	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 (Homo sapiens (Human))	BDBM50567143 (CHEMBL4850844) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)[C@@H]1C[C@]2([H])CC[C@@]1([H])C2 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	151	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)	BDBM50567151 (CHEMBL4848754) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	155	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to mouse CXCR7				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 (Homo sapiens (Human))	BDBM50567146 (CHEMBL4867524) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N1CCCC1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	160	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 (Homo sapiens (Human))	BDBM50567154 (CHEMBL4850025) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1ncccc1C#N)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	198	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 (Homo sapiens (Human))	BDBM50567144 (CHEMBL4874070) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)C1CCCC1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	231	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 (Homo sapiens (Human))	BDBM385890 (US10287292, Compound 1.068 | US11059825, Compound ...) Show SMILES O=C(N[C@H]1CCN(C1)c1nccn2ccnc12)c1csc(n1)-c1ccccc1 |r| Show InChI InChI=1S/C20H18N6OS/c27-19(16-13-28-20(24-16)14-4-2-1-3-5-14)23-15-6-9-26(12-15)18-17-21-7-10-25(17)11-8-22-18/h1-5,7-8,10-11,13,15H,6,9,12H2,(H,23,27)/t15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	291	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 (Homo sapiens (Human))	BDBM50567147 (CHEMBL4862143) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N1CCC[C@@H]1C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	370	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 (Homo sapiens (Human))	BDBM50567150 (CHEMBL4862073) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N(C)C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	430	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 (Homo sapiens (Human))	BDBM50567149 (CHEMBL4850144) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)N(C)C(C)C |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	485	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 (Homo sapiens (Human))	BDBM50567139 (CHEMBL4852282) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)[C@H]1C[C@]2([H])CC[C@@]1([H])O2 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	718	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 (Homo sapiens (Human))	BDBM50567139 (CHEMBL4852282) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)[C@H]1C[C@]2([H])CC[C@@]1([H])O2 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	718	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 (Homo sapiens (Human))	BDBM50567141 (CHEMBL4859270) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC[C@@H](CC1)C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	889	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 (Homo sapiens (Human))	BDBM50567140 (CHEMBL4847700) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCCC(CC1)C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.23E+3	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 (Homo sapiens (Human))	BDBM50567155 (CHEMBL4846449) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2nccc12)C(=O)N(C)CC |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.02E+3	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 (Homo sapiens (Human))	BDBM50567145 (CHEMBL4862034) Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12)C(=O)[C@@H]1CCCO1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.08E+3	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 (Homo sapiens (Human))	BDBM50567142 (CHEMBL4852955) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC[C@H](CC1)C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.68E+3	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 (Homo sapiens (Human))	BDBM50567156 (CHEMBL4850257) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CC1)C(=O)N[C@H]1CCN(C1)c1nccn2ccnc12 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.82E+3	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 (Homo sapiens (Human))	BDBM50567157 (CHEMBL4868656) Show SMILES [H][C@@]12CC[C@@]([H])(O1)[C@H](C2)C(=O)N1CCC(CN[C@H]2CCN(C2)c2nccn3ccnc23)CC1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.28E+4	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 (Homo sapiens (Human))	BDBM50567158 (CHEMBL4853487) Show SMILES CCc1ccn2ccnc2c1N1CC[C@@H](C1)NC(=O)c1csc(n1)-c1ccccc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.28E+4	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