ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44018418

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-hydroxy-ph [[(2R,3R,4R,5R)-5-(6-aminopurin-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-4.04	-1.94	-358.97	4	18	-4	290	517.177	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.04	-3.1	-222.33	5	18	-3	288	518.185	8	↓ MOL2 SDF SMILES Flexibase

49793207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(Z)-2-bromo-2-fluoro-vinyl]tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-(6-aminopurin-9-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3900	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SAHH_HUMAN	P23526	Adenosylhomocysteinase, Human	3900	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.05	0.23	-10.76	4	8	0	119	360.143	2	↓ MOL2 SDF SMILES Flexibase

49793231

Analogs

13738877

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(E)-2-bromovinyl]tetrahydrofuran-3,4-diol (2S,3R,4S,5R)-2-(6-aminopurin-9-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	134	0.48	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SAHH_HUMAN	P23526	Adenosylhomocysteinase, Human	134	0.48	Binding ≤ 1μM
SAHH_HUMAN	P23526	Adenosylhomocysteinase, Human	134	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	0.41	-10.76	4	8	0	119	342.153	2	↓ MOL2 SDF SMILES Flexibase

49793239

Analogs

26260078
26260087

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-N-butyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide (2S,3S,4R,5S)-5-(6-aminopurin-9-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXGR1-1-E	G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXGR1_RAT	Q6Y1R5	G Protein-coupled Receptor 80, Rat	17	0.45	Binding ≤ 1μM
OXGR1_RAT	Q6Y1R5	G Protein-coupled Receptor 80, Rat	17	0.45	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	0.19	-17.1	5	10	0	148	336.352	5	↓ MOL2 SDF SMILES Flexibase

33816068

Analogs

28355428
3916738

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-dio (2R,3R,4R,5R)-2-[6-(2-aminoethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.19	-4.3	-58.86	7	10	1	153	325.349	5	↓ MOL2 SDF SMILES Flexibase

33816069

Analogs

28332313

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]amino] 3-[[9-[(2R,3R,4R,5R)-3,4-dihydro…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.99	-5.49	-26.43	6	11	0	169	352.351	6	↓ MOL2 SDF SMILES Flexibase

33816074

Analogs

49785856

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[methoxy(methyl)amino]purin-9-yl]-3-methyl-tetrahydrofuran-3,4- (2R,3R,4R,5R)-5-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.79	-1.17	-17.04	3	10	0	126	325.325	4	↓ MOL2 SDF SMILES Flexibase

33816075

Analogs

49020828

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[hydroxy(methyl)amino]purin-9-yl]-3-methyl-tetrahydrofuran-3,4- (2R,3R,4R,5R)-5-(hydroxymethyl)-…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	4000	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	4000	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.06	-4.03	-20.39	4	10	0	137	311.298	3	↓ MOL2 SDF SMILES Flexibase

33816076

Analogs

39264953
49017072

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-[methyl-[2-(methylamino)ethyl]amino]purin-9-yl]tetrahy (2R,3R,4R,5R)-5-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.96	-1.66	-51.38	5	10	1	133	353.403	6	↓ MOL2 SDF SMILES Flexibase

33816084

Analogs

28355596
28348612

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-[6-(2-hydroxyethoxyamino)purin-9-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4- (2R,3R,4R,5R)-2-[6-(2-hydroxyeth…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.66	-4.57	-22.07	5	11	0	155	341.324	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.66	-4.09	-37.14	6	11	1	156	342.332	6	↓ MOL2 SDF SMILES Flexibase

33816088

Analogs

49017571

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.91	-5.27	-18.55	4	10	0	147	323.309	4	↓ MOL2 SDF SMILES Flexibase

33816089

Analogs

49032576

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purine-6-carbothioami 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.74	-2.71	-23.66	5	9	0	140	325.35	3	↓ MOL2 SDF SMILES Flexibase

33816090

Analogs

49785857

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purine-6-carboxamidin 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.15	-3.88	-36.98	7	10	1	165	309.306	3	↓ MOL2 SDF SMILES Flexibase

33816091

Analogs

33816092
28349777

Draw Identity 99% 90% 80% 70%

Popular Name: amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]am amino-[[9-[(2R,3R,4R,5R)-3,4-dih…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	6000	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	6000	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.57	-6.24	-64.97	6	12	-1	192	359.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.57	-5.72	-33.63	7	12	0	193	360.267	4	↓ MOL2 SDF SMILES Flexibase

33816092

Analogs

33816091
28349777

Draw Identity 99% 90% 80% 70%

Popular Name: amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]am amino-[[9-[(2R,3R,4R,5R)-3,4-dih…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	6000	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	6000	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.57	-5.61	-64.35	6	12	-1	192	359.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.57	-5.08	-32.79	7	12	0	193	360.267	4	↓ MOL2 SDF SMILES Flexibase

33816094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2R,3R,4R,5R)-2-[6-(hydroxyamino…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	1800	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	1800	0.38	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.31	-4.68	-21.12	5	10	0	146	297.271	3	↓ MOL2 SDF SMILES Flexibase

33818906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Not Available Not Available

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.01	-3.79	-130.93	10	10	2	175	325.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.01	-4.18	-53.46	9	10	1	173	324.365	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.01	-4.09	-52.24	9	10	1	173	324.365	5	↓ MOL2 SDF SMILES Flexibase

33818907

Analogs

49015443
49015448
13650108
13650109

Draw Identity 99% 90% 80% 70%

Popular Name: Not Available Not Available

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.74	-3	-122.46	10	10	2	175	339.4	6	↓ MOL2 SDF SMILES Flexibase

35018241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,5R)-5-(6-amino-2-chloro-purin-9-yl)tetrahydrofuran-2,3-diol (2S,3R,5R)-5-(6-amino-2-chloro-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.09	-1.26	-10.63	4	8	0	119	271.664	1	↓ MOL2 SDF SMILES Flexibase

36113796

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-[6-amino-2-[(Z)-oct-1-enyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4R,5R)-2-[6-amino-2-[(Z)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	0.41	-14.67	5	9	0	140	377.445	8	↓ MOL2 SDF SMILES Flexibase

36113798

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-[6-amino-2-[(Z)-oct-1-enyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-[6-amino-2-[(Z)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	2.05	-14.56	5	9	0	140	377.445	8	↓ MOL2 SDF SMILES Flexibase

36113828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-5-(6-amino-2-hexyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide (2R,3S,4R,5S)-5-(6-amino-2-hexyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	3.02	-20.03	5	10	0	148	392.46	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	3.55	-41.73	6	10	1	150	393.468	8	↓ MOL2 SDF SMILES Flexibase

36113830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-5-(6-amino-2-hexyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide (2R,3S,4R,5R)-5-(6-amino-2-hexyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	2.45	-23.15	5	10	0	148	392.46	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	2.99	-42.2	6	10	1	150	393.468	8	↓ MOL2 SDF SMILES Flexibase

36123894

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-(1-ethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-[6-(1-ethylpropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	0.72	-13.91	4	9	0	126	337.38	6	↓ MOL2 SDF SMILES Flexibase

36123896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-(1-ethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5S)-2-[6-(1-ethylpropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	0.16	-14.91	4	9	0	126	337.38	6	↓ MOL2 SDF SMILES Flexibase

36123898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(1R)-1-methylpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	-0.1	-14.21	4	9	0	126	323.353	5	↓ MOL2 SDF SMILES Flexibase

36123901

Analogs

27714135
12405295

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(1S)-1-methylpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	-0.09	-14.22	4	9	0	126	323.353	5	↓ MOL2 SDF SMILES Flexibase

36123904

Analogs

27714135
12405295

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R)-1-methylpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	-0.65	-15.22	4	9	0	126	323.353	5	↓ MOL2 SDF SMILES Flexibase

36123907

Analogs

27714135
12405295

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-methylpropyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.73	-0.65	-15.18	4	9	0	126	323.353	5	↓ MOL2 SDF SMILES Flexibase

36123909

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-(tert-butylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-[6-(tert-butylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	0.06	-14.05	4	9	0	126	323.353	4	↓ MOL2 SDF SMILES Flexibase

36123913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-(tert-butylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5S)-2-[6-(tert-butylam…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	-0.5	-14.99	4	9	0	126	323.353	4	↓ MOL2 SDF SMILES Flexibase

36123940

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-(1,1-dimethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-[6-(1,1-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	0.54	-13.91	4	9	0	126	337.38	5	↓ MOL2 SDF SMILES Flexibase

36123943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-(1,1-dimethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5S)-2-[6-(1,1-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	-0.01	-14.83	4	9	0	126	337.38	5	↓ MOL2 SDF SMILES Flexibase

36123946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-(1-propylbutylamino)purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5S)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	2.24	-13.69	4	9	0	126	365.434	8	↓ MOL2 SDF SMILES Flexibase

36123949

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1-propylbutylamino)purin-9-yl]tetrahydrofuran-3,4-diol (2S,3S,4R,5R)-2-(hydroxymethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	1.69	-14.69	4	9	0	126	365.434	8	↓ MOL2 SDF SMILES Flexibase

36123952

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-[6-(2,2-dimethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-[6-(2,2-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	0.37	-13.95	4	9	0	126	337.38	5	↓ MOL2 SDF SMILES Flexibase

36123954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4S,5S)-2-[6-(2,2-dimethylpropylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4S,5S)-2-[6-(2,2-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.22	-0.18	-14.94	4	9	0	126	337.38	5	↓ MOL2 SDF SMILES Flexibase

36124182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2S,3S,4R,5S)-2-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	-5	-13.97	5	9	0	140	315.717	2	↓ MOL2 SDF SMILES Flexibase

36124184

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5S)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2S,3R,4R,5S)-2-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	-3.34	-14.04	5	9	0	140	315.717	2	↓ MOL2 SDF SMILES Flexibase

36124187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5S)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2S,3S,4S,5S)-2-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	-4.19	-14.19	5	9	0	140	315.717	2	↓ MOL2 SDF SMILES Flexibase

36124189

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol (2S,3R,4S,5S)-2-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.37	-4.48	-12.94	5	9	0	140	315.717	2	↓ MOL2 SDF SMILES Flexibase

36124197

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-5-(6-amino-2-chloro-purin-9-yl)tetrahydrofuran-2,3,4-triol (2R,3S,4R,5S)-5-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.83	-3.24	-11.5	5	9	0	140	287.663	1	↓ MOL2 SDF SMILES Flexibase

36124200

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-5-(6-amino-2-chloro-purin-9-yl)tetrahydrofuran-2,3,4-triol (2R,3S,4R,5R)-5-(6-amino-2-chlor…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.83	-3.82	-14.66	5	9	0	140	287.663	1	↓ MOL2 SDF SMILES Flexibase

36124208

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4S,5R)-5-(6-aminopurin-9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	-1.58	-17.85	5	11	0	158	338.324	5	↓ MOL2 SDF SMILES Flexibase

36124211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3R,4S,5R)-5-(6-aminopurin-9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.01	-1.99	-15.89	5	11	0	158	338.324	5	↓ MOL2 SDF SMILES Flexibase

36124225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,4R,5R)-2-[6-(decylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3R,4R,5R)-2-[6-(decylamino)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	2.79	-13.78	4	9	0	126	407.515	12	↓ MOL2 SDF SMILES Flexibase

36124228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R)-2-[6-(decylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-[6-(decylamino)p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	4.43	-14.02	4	9	0	126	407.515	12	↓ MOL2 SDF SMILES Flexibase

36144093

Analogs

48999114
48999116
48999118
48999120

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]- (2S)-2-acetamido-N-[[(2R,3R,4S,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.85	-1.22	-22.43	6	14	0	207	468.496	8	↓ MOL2 SDF SMILES Flexibase

36144095

Analogs

48999114
48999116
48999118
48999120

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-N-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]- (2R)-2-acetamido-N-[[(2R,3R,4S,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.85	-1.26	-20.12	6	14	0	207	468.496	8	↓ MOL2 SDF SMILES Flexibase

36144099

Analogs

48999114
48999116
48999118
48999120

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-N-[[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]- (2S)-2-acetamido-N-[[(2S,3R,4S,5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.85	-1.56	-19.1	6	14	0	207	468.496	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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