Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'nassehi' and Initial = 'n'   

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
Mu-type opioid receptor (MOUSE)	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Macaca fascicularis)	BDBM50583787 (CHEMBL5071060) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:19:18:7.6.8:2.3,83:82:70.87.69:65| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50561916 (CHEMBL4779258) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\NC1CCCCC1)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:21.26,1.0,17.21,16.16,52.60,wD:7.7,49.53,t:73,76,THB:10:9:17:6.5.4,(26.89,-21.3,;25.18,-21.34,;26.14,-22.89,;25.26,-24.34,;23.95,-23.64,;22.65,-24.41,;21.32,-23.71,;21.28,-22.24,;20.48,-20.93,;19.75,-22.23,;18.38,-21.51,;18.32,-19.98,;19.03,-18.63,;17.5,-18.69,;20.74,-22.99,;22.61,-22.94,;23.91,-22.12,;22.57,-21.39,;21.21,-20.67,;22.53,-19.87,;23.83,-19.07,;25.16,-19.82,;26.48,-19.02,;27.83,-19.76,;27.86,-21.3,;29.15,-18.97,;30.5,-19.71,;31.82,-18.91,;33.17,-19.65,;33.2,-21.19,;34.49,-18.86,;35.83,-19.6,;37.15,-18.8,;38.5,-19.55,;39.82,-18.75,;41.17,-19.49,;42.49,-18.69,;43.84,-19.44,;45.15,-18.64,;46.5,-19.38,;47.82,-18.58,;47.79,-17.04,;49.17,-19.33,;50.49,-18.53,;51.84,-19.27,;53.15,-18.48,;53.12,-16.94,;54.5,-19.22,;55.82,-18.42,;57.17,-19.16,;57.19,-20.7,;58.53,-21.44,;59.86,-20.65,;59.83,-19.11,;58.48,-18.36,;61.2,-21.4,;62.52,-20.61,;63.87,-21.36,;63.9,-22.9,;62.57,-23.68,;62.6,-25.22,;63.94,-25.97,;65.26,-25.18,;65.24,-23.64,;62.5,-19.07,;63.82,-18.28,;63.79,-16.74,;65.02,-15.81,;64.52,-14.35,;62.98,-14.38,;61.72,-13.5,;60.5,-14.42,;59,-14.82,;59.4,-13.33,;61,-15.88,;62.53,-15.85,;22.7,-25.94,;24.03,-26.67,;25.31,-25.87,;26.68,-26.61,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50561915 (CHEMBL4752423) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Macaca fascicularis)	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-NLX from mouse mu opioid receptor expressed in CHO cells measured after 1.5 hrs by competitive-binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583786 (CHEMBL5074037) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:57:56:44.61.43:39,69:68:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Macaca fascicularis)	BDBM50583785 (CHEMBL5089300) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:61:60:48.65.47:43,73:72:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells incubated for 90 mins by competitive radioligand binding...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583785 (CHEMBL5089300) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:61:60:48.65.47:43,73:72:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Macaca fascicularis)	BDBM50583788 (CHEMBL5094690) Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:46:45:3.2:7.6.8| Show InChI	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583787 (CHEMBL5071060) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:19:18:7.6.8:2.3,83:82:70.87.69:65| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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 Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583789 (CHEMBL584744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.770	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by c...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (MOUSE)	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measure...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247128 ((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...) Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28| Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human mu opioid receptor expressed in CHO cells co- expressing Gqi5 assessed as decrease in DAMGO-induced intracellular calciu...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50553072 (CHEMBL4750948) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\NC1CCCCC1)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:50.58,21.26,1.0,17.21,16.16,wD:47.51,7.7,t:71,74,THB:10:9:17:6.5.4,(26.91,-21.31,;25.2,-21.36,;26.16,-22.91,;25.28,-24.36,;23.97,-23.66,;22.67,-24.43,;21.33,-23.73,;21.29,-22.25,;20.49,-20.94,;19.77,-22.25,;18.4,-21.52,;18.34,-20,;19.04,-18.64,;17.52,-18.7,;20.76,-23.01,;22.63,-22.95,;23.93,-22.13,;22.59,-21.41,;21.22,-20.68,;22.54,-19.88,;23.84,-19.08,;25.18,-19.83,;26.5,-19.03,;27.85,-19.78,;27.88,-21.32,;29.17,-18.98,;30.52,-19.72,;31.84,-18.93,;33.19,-19.67,;33.22,-21.21,;34.51,-18.87,;35.86,-19.61,;37.18,-18.82,;38.53,-19.56,;39.85,-18.76,;41.2,-19.5,;42.51,-18.71,;43.86,-19.46,;45.18,-18.66,;45.15,-17.12,;46.53,-19.4,;47.85,-18.61,;49.2,-19.35,;50.52,-18.55,;50.49,-17.01,;51.87,-19.29,;53.19,-18.5,;54.54,-19.24,;54.56,-20.78,;55.91,-21.52,;57.23,-20.73,;57.2,-19.19,;55.85,-18.43,;58.58,-21.48,;59.9,-20.68,;61.25,-21.43,;61.27,-22.97,;59.95,-23.76,;59.97,-25.29,;61.31,-26.05,;62.64,-25.26,;62.62,-23.71,;59.87,-19.14,;61.19,-18.35,;61.17,-16.81,;62.4,-15.88,;61.9,-14.42,;60.35,-14.45,;59.09,-13.57,;57.87,-14.49,;56.37,-14.89,;56.78,-13.4,;58.37,-15.95,;59.9,-15.92,;22.71,-25.96,;24.05,-26.69,;25.32,-25.88,;26.7,-26.63,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human mu opioid receptor expressed in CHO cells co- expressing Gqi5 assessed as decrease in DAMGO-induced intracellular calciu...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50247128 ((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...) Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28| Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubat...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (MOUSE)	BDBM50583787 (CHEMBL5071060) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:19:18:7.6.8:2.3,83:82:70.87.69:65| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measure...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measure...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by c...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583785 (CHEMBL5089300) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:61:60:48.65.47:43,73:72:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measure...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583787 (CHEMBL5071060) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:19:18:7.6.8:2.3,83:82:70.87.69:65| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by c...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50561915 (CHEMBL4752423) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	254	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human mu opioid receptor expressed in CHO cells co- expressing Gqi5 assessed as decrease in DAMGO-induced intracellular calciu...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583785 (CHEMBL5089300) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:61:60:48.65.47:43,73:72:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	965	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by c...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583786 (CHEMBL5074037) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:57:56:44.61.43:39,69:68:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at mouse MOR expressed in CHO cells assessed as inhibition of DAMGO-induced calcium mobilization preincubated for 60 mins measure...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583786 (CHEMBL5074037) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:57:56:44.61.43:39,69:68:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CCR5 (unknown origin) expressed in HOS cells co-expressing Gqi-5 assessed as inhibition CCL5-stimulated Ca2+ mobilization by c...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubat...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50561917 (CHEMBL4789939) Show SMILES CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(/NC1CCCCC1)SCC1=CSC2=NC(C)(C)CN12 |r,wU:27.30,wD:24.23,t:43,46,(47.96,-8.38,;49.3,-9.15,;50.63,-8.38,;50.63,-6.84,;51.96,-9.15,;53.3,-8.38,;54.63,-9.15,;55.96,-8.38,;55.96,-6.84,;57.3,-9.15,;58.63,-8.38,;59.97,-9.15,;61.3,-8.38,;62.63,-9.15,;63.97,-8.38,;65.3,-9.15,;65.3,-10.69,;66.63,-8.38,;67.97,-9.15,;69.3,-8.38,;70.64,-9.15,;70.64,-10.69,;71.97,-8.38,;73.3,-9.15,;74.64,-8.38,;75.97,-9.15,;77.3,-8.39,;77.31,-6.85,;75.97,-6.07,;74.63,-6.84,;78.64,-6.08,;79.97,-6.86,;79.97,-8.4,;81.3,-9.17,;81.28,-10.71,;82.61,-11.49,;83.95,-10.73,;83.96,-9.19,;82.63,-8.4,;81.31,-6.09,;82.64,-6.87,;83.98,-6.1,;85.38,-6.74,;86.41,-5.6,;85.65,-4.26,;85.82,-2.73,;84.41,-2.09,;83.32,-1,;84.81,-.59,;83.38,-3.24,;84.14,-4.57,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubat...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 4 (Homo sapiens (Human))	BDBM50561917 (CHEMBL4789939) Show SMILES CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(/NC1CCCCC1)SCC1=CSC2=NC(C)(C)CN12 |r,wU:27.30,wD:24.23,t:43,46,(47.96,-8.38,;49.3,-9.15,;50.63,-8.38,;50.63,-6.84,;51.96,-9.15,;53.3,-8.38,;54.63,-9.15,;55.96,-8.38,;55.96,-6.84,;57.3,-9.15,;58.63,-8.38,;59.97,-9.15,;61.3,-8.38,;62.63,-9.15,;63.97,-8.38,;65.3,-9.15,;65.3,-10.69,;66.63,-8.38,;67.97,-9.15,;69.3,-8.38,;70.64,-9.15,;70.64,-10.69,;71.97,-8.38,;73.3,-9.15,;74.64,-8.38,;75.97,-9.15,;77.3,-8.39,;77.31,-6.85,;75.97,-6.07,;74.63,-6.84,;78.64,-6.08,;79.97,-6.86,;79.97,-8.4,;81.3,-9.17,;81.28,-10.71,;82.61,-11.49,;83.95,-10.73,;83.96,-9.19,;82.63,-8.4,;81.31,-6.09,;82.64,-6.87,;83.98,-6.1,;85.38,-6.74,;86.41,-5.6,;85.65,-4.26,;85.82,-2.73,;84.41,-2.09,;83.32,-1,;84.81,-.59,;83.38,-3.24,;84.14,-4.57,)| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50247128 ((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...) Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28| Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	22	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 3B reverse transcriptase infected in human GHOST CXCR4 cells assessed as reduction in viral replication incubated for 60 to 90 min...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50561917 (CHEMBL4789939) Show SMILES CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(/NC1CCCCC1)SCC1=CSC2=NC(C)(C)CN12 |r,wU:27.30,wD:24.23,t:43,46,(47.96,-8.38,;49.3,-9.15,;50.63,-8.38,;50.63,-6.84,;51.96,-9.15,;53.3,-8.38,;54.63,-9.15,;55.96,-8.38,;55.96,-6.84,;57.3,-9.15,;58.63,-8.38,;59.97,-9.15,;61.3,-8.38,;62.63,-9.15,;63.97,-8.38,;65.3,-9.15,;65.3,-10.69,;66.63,-8.38,;67.97,-9.15,;69.3,-8.38,;70.64,-9.15,;70.64,-10.69,;71.97,-8.38,;73.3,-9.15,;74.64,-8.38,;75.97,-9.15,;77.3,-8.39,;77.31,-6.85,;75.97,-6.07,;74.63,-6.84,;78.64,-6.08,;79.97,-6.86,;79.97,-8.4,;81.3,-9.17,;81.28,-10.71,;82.61,-11.49,;83.95,-10.73,;83.96,-9.19,;82.63,-8.4,;81.31,-6.09,;82.64,-6.87,;83.98,-6.1,;85.38,-6.74,;86.41,-5.6,;85.65,-4.26,;85.82,-2.73,;84.41,-2.09,;83.32,-1,;84.81,-.59,;83.38,-3.24,;84.14,-4.57,)| Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.45E+5	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 3B reverse transcriptase infected in human GHOST CXCR4 cells assessed as reduction in viral replication incubated for 60 to 90 min...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	960	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of HIV1 3B reverse transcriptase infected in human GHOST CXCR4 cells assessed as reduction in viral replication incubated for 60 to 90 min...				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (MOUSE)	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	36	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at mouse MOR expressed in CHO cells coexpressing Gqi5 assessed as inhibition of DAMGO-induced calcium mobilization preincubated for ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	247	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MOR-mediated HIV1 BaL01 infection in GFP-tagged human OPRM1 transfected TZM-bl cells co-expressing HIV1 - LTR assessed as inhibition of...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	93	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CCR5-mediated HIV-1 Bal entry in human GHOST CCR5 cells assessed as decrease in viral reverse transcriptase activity by measuring [3H]t...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583787 (CHEMBL5071060) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@@]4([H])Cc5ccc(O)c6O[C@]2([H])[C@]3(CCN4CC2CC2)c56)cc1 |r,TLB:19:18:7.6.8:2.3,83:82:70.87.69:65| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CCR5-mediated HIV-1 Bal entry in human GHOST CCR5 cells assessed as decrease in viral reverse transcriptase activity by measuring [3H]t...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50583789 (CHEMBL584744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(C)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CCR5-mediated HIV-1 Bal entry in human GHOST CCR5 cells assessed as decrease in viral reverse transcriptase activity by measuring [3H]t...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50583784 (CHEMBL5074744) Show SMILES [H][C@]12CC[C@]([H])(CC(C1)n1c(CCNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@@]5([H])Cc6ccc(O)c7O[C@]3([H])[C@]4(CCN5CC3CC3)c67)nnc1C(C)C)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 |r,TLB:59:58:46.63.45:41,71:70:7.6.8:2.3| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	368	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of MOR-mediated HIV1 BaL01 infection in GFP-tagged human OPRM1 transfected TZM-bl cells co-expressing HIV1 - LTR assessed as inhibition of...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00408 BindingDB Entry DOI: 10.7270/Q2R49VPJ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50561914 (CHEMBL4784104) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@@H](CC1)\N=C(\N)SCC1=CSC2=NC(C)(C)CN12)ccc3O |r,wU:16.16,17.21,21.26,1.0,48.56,wD:7.7,45.49,t:62,65,THB:10:9:17:4.5.6,(10.99,-22.68,;9.28,-22.68,;10.2,-24.25,;9.27,-25.68,;7.98,-24.94,;6.66,-25.68,;5.34,-24.94,;5.34,-23.46,;4.38,-22.47,;3.82,-23.41,;2.47,-22.64,;2.46,-21.12,;3.2,-19.79,;1.67,-19.8,;4.79,-24.2,;6.67,-24.2,;7.98,-23.41,;6.67,-22.65,;5.32,-21.88,;6.67,-21.12,;7.99,-20.36,;9.3,-21.15,;10.65,-20.39,;10.67,-18.85,;9.34,-18.06,;12.01,-18.09,;13.34,-18.87,;14.68,-18.12,;16.01,-18.9,;15.99,-20.44,;17.35,-18.14,;18.68,-18.93,;20.02,-18.17,;21.35,-18.95,;22.7,-18.2,;24.02,-18.98,;25.37,-18.22,;25.38,-16.68,;26.69,-19.01,;28.04,-18.25,;29.36,-19.03,;30.71,-18.27,;30.72,-16.73,;32.04,-19.06,;33.38,-18.3,;34.71,-19.09,;34.69,-20.63,;36.01,-21.41,;37.35,-20.66,;37.37,-19.11,;36.04,-18.32,;38.68,-21.45,;40.02,-20.69,;41.35,-21.48,;40.05,-19.15,;41.39,-18.4,;41.41,-16.86,;42.67,-15.97,;42.21,-14.49,;40.67,-14.48,;39.44,-13.56,;38.18,-14.45,;36.68,-14.84,;37.09,-13.35,;38.64,-15.91,;40.17,-15.93,;6.66,-27.21,;7.98,-27.98,;9.27,-27.21,;10.63,-28,)| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at mu opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50561915 (CHEMBL4752423) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC)ccc3O |r,THB:10:9:17:4.5.6| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8.10	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at mu opioid receptor (unknown origin) by [35S]-GTPgammaS binding assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.0c00444 BindingDB Entry DOI: 10.7270/Q2M04947
					More data for this Ligand-Target Pair