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ZINC Item

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5561614

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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	0.94	-46.27	1	5	1	48	296.826	7	↓ MOL2 SDF SMILES Flexibase

44018099

Analogs

43450484

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Popular Name: ethyl ethyl

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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)	5.32	15.19	-15.27	0	6	0	70	378.542	14	↓ MOL2 SDF SMILES Flexibase

44018137

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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)	3.67	8.46	-27.99	5	13	0	173	585.621	8	↓ MOL2 SDF SMILES Flexibase

44018139

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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)	3.67	8.14	-26.16	5	13	0	173	585.621	8	↓ MOL2 SDF SMILES Flexibase

44018418

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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

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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

49793208

Analogs

43910221
43910225
43910229

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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)	-1.78	-3.15	-66.5	8	20	-1	297	595.446	8	↓ MOL2 SDF SMILES Flexibase

49793209

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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)	-1.78	-3.2	-64.15	8	20	-1	297	595.446	8	↓ MOL2 SDF SMILES Flexibase

49793226

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
S29A1_HUMAN	Q99808	Equilibrative Nucleoside Transporter 1, Human	9.5	0.39	Binding ≤ 1μM
S29A1_HUMAN	Q99808	Equilibrative Nucleoside Transporter 1, Human	9.5	0.39	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)	1.60	3.01	-20.57	4	9	0	126	417.491	7	↓ MOL2 SDF SMILES Flexibase

49793227

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	160	0.23	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	660	0.21	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	660	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	160	0.23	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	660	0.21	Binding ≤ 1μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	660	0.21	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	160	0.23	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	660	0.21	Binding ≤ 10μM
AA2BR_RAT	P29276	Adenosine A2b Receptor, Rat	660	0.21	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)	4.08	10.92	-21.42	4	11	0	139	569.666	9	↓ MOL2 SDF SMILES Flexibase

49793231

Analogs

13738877

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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

49793232

Analogs

40812775
40812777

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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)	1.14	3.67	-25.6	6	12	0	178	503.519	8	↓ MOL2 SDF SMILES Flexibase

49793233

Analogs

40812775
40812777

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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)	1.14	3.63	-25.01	6	12	0	178	503.519	8	↓ MOL2 SDF SMILES Flexibase

49793238

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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)	2.61	2.5	-15.04	4	9	0	126	440.287	6	↓ MOL2 SDF SMILES Flexibase

49793239

Analogs

26260078
26260087

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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

9421844

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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)	3.62	8.02	-10.42	2	5	0	66	279.225	3	↓ MOL2 SDF SMILES Flexibase

9421902

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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)	3.52	-2.14	-10.23	4	7	0	101	310.239	4	↓ MOL2 SDF SMILES Flexibase

9422108

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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)	3.33	-4.42	-10.69	4	6	0	92	305.139	2	↓ MOL2 SDF SMILES Flexibase

9422178

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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	-6.65	-18.29	3	8	0	108	331.767	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	-6.6	-46.75	4	8	1	109	332.775	6	↓ MOL2 SDF SMILES Flexibase

9422291

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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)	3.36	-4.42	-9.87	4	6	0	92	305.139	2	↓ MOL2 SDF SMILES Flexibase

9422350

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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)	3.39	-1.84	-13.5	2	7	0	84	305.725	4	↓ MOL2 SDF SMILES Flexibase

27315340

Analogs

5390388

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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)	-1.31	-2.18	-17.63	5	8	0	130	263.257	2	↓ MOL2 SDF SMILES Flexibase

28257564

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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)	-0.39	2.34	-53.59	3	9	-1	139	296.203	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.39	3.49	-134.6	2	9	-2	142	295.195	4	↓ MOL2 SDF SMILES Flexibase

44830109

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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)	-1.10	4.69	-56.44	3	10	-1	148	365.395	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.10	5.08	-46.64	4	10	0	149	366.403	6	↓ MOL2 SDF SMILES Flexibase

33815733

Analogs

28764468
28770435

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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)	-1.87	-1.35	-59.49	6	12	-1	195	333.221	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.87	-0.85	-71.95	7	12	0	196	334.229	7	↓ MOL2 SDF SMILES Flexibase

33816068

Analogs

28355428
3916738

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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

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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

33816070

Analogs

33816071

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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)	-0.62	-1.95	-17.98	4	10	0	135	365.39	5	↓ MOL2 SDF SMILES Flexibase

33816071

Analogs

49111063
28341947
33816070

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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)	-0.62	-1.51	-18	4	10	0	135	365.39	5	↓ MOL2 SDF SMILES Flexibase

33816072

Analogs

33816073
49019722
49019729

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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)	-0.38	-1.33	-16.35	4	11	0	144	395.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.38	-1.42	-45.6	5	11	1	145	396.424	5	↓ MOL2 SDF SMILES Flexibase

33816073

Analogs

49019722
49019729
33816072

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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)	-0.38	-1.35	-16.11	4	11	0	144	395.416	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.38	-1.02	-44.83	5	11	1	145	396.424	5	↓ MOL2 SDF SMILES Flexibase

33816074

Analogs

49785856

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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

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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

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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

33816077

Analogs

28354066
3916738

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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)	-0.90	-2.08	-16.44	3	10	0	126	351.363	3	↓ MOL2 SDF SMILES Flexibase

33816079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

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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)	0.38	0.9	-22.66	4	12	0	163	431.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	1.99	-67.78	3	12	-1	166	430.397	6	↓ MOL2 SDF SMILES Flexibase

33816080

Analogs

28133282

Draw Identity 99% 90% 80% 70%

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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)	-0.11	0.04	-19.2	3	9	0	117	353.404	3	↓ MOL2 SDF SMILES Flexibase

33816084

Analogs

28355596
28348612

Draw Identity 99% 90% 80% 70%

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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

33816086

Analogs

28348658

Draw Identity 99% 90% 80% 70%

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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	-0.83	-19.72	3	9	0	127	332.316	3	↓ MOL2 SDF SMILES Flexibase

33816087

Analogs

28353749

Draw Identity 99% 90% 80% 70%

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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)	-0.32	0.24	-18.17	3	8	0	114	348.384	3	↓ 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%

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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%

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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%

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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%

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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%

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Activity (Go SEA)

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

33816095

Analogs

28342000

Draw Identity 99% 90% 80% 70%

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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	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	1800	0.27	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)	0.28	0.15	-27.44	5	12	0	166	416.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	0.83	-64.13	4	12	-1	169	415.386	4	↓ MOL2 SDF SMILES Flexibase

33816303

Analogs

33816304
40743345
40743347
13911656

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50518-3-O	Human Herpesvirus 4 (cluster #3 Of 5), Other	Other	3000	0.23	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	3000	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50518	Z50518	Human Herpesvirus 4	3000	0.23	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	3000	0.23	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)	0.72	9.43	-23.6	4	12	0	164	488.441	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	9.35	-54.42	5	12	1	168	489.449	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	9.34	-54.09	5	12	1	168	489.449	11	↓ MOL2 SDF SMILES Flexibase

33816304

Analogs

40743345
40743347
33816303

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50518-3-O	Human Herpesvirus 4 (cluster #3 Of 5), Other	Other	3000	0.23	Functional ≤ 10μM
Z50530-1-O	Human Herpesvirus 5 (cluster #1 Of 5), Other	Other	3000	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50518	Z50518	Human Herpesvirus 4	3000	0.23	Functional ≤ 10μM
Z50530	Z50530	Human Herpesvirus 5	3000	0.23	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)	0.72	9.25	-24.92	4	12	0	164	488.441	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	9.11	-55.29	5	12	1	168	489.449	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	8.83	-50.44	5	12	1	168	489.449	11	↓ 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

Parameters Provided:

ring.id = 1376
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1376 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1376&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "1376"        

    });
</script>

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