ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13683626

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	785	0.27	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.36	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	286	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	6.9	0.36	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	785	0.27	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	286	0.29	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	6.9	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	785	0.27	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	286	0.29	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)	5.89	15.04	-42.61	2	3	1	34	430.612	10	↓ MOL2 SDF SMILES Flexibase

13683629

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	485	0.28	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	450	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.4	0.39	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	485	0.28	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	450	0.28	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.4	0.39	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	485	0.28	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	450	0.28	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)	5.89	14.93	-42.34	2	3	1	34	430.612	10	↓ MOL2 SDF SMILES Flexibase

13683633

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	143	0.28	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.34	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	91	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.7	0.36	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	143	0.28	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	41	0.30	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.7	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	1221	0.24	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	41	0.30	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)	6.22	15.17	-45.51	2	3	1	34	466.592	10	↓ MOL2 SDF SMILES Flexibase

13683637

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	361	0.27	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	82	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.4	0.39	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	361	0.27	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	82	0.29	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.4	0.39	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	361	0.27	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	82	0.29	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)	6.22	15.07	-45.6	2	3	1	34	466.592	10	↓ MOL2 SDF SMILES Flexibase

13683655

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	103	0.29	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	53	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.37	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	103	0.29	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	53	0.30	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.37	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	103	0.29	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	53	0.30	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)	7.61	18.75	-43	1	2	1	14	464.62	10	↓ MOL2 SDF SMILES Flexibase

13683659

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	380	0.26	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.33	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	124	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	3.8	0.35	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	160	0.28	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	100	0.29	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	3.8	0.35	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	160	0.28	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	100	0.29	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)	7.61	18.76	-43.39	1	2	1	14	464.62	10	↓ MOL2 SDF SMILES Flexibase

13683663

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	280	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.8	0.38	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	280	0.29	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.8	0.38	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	280	0.29	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)	5.81	15.02	-40.75	2	3	1	34	430.612	10	↓ MOL2 SDF SMILES Flexibase

13683667

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	210	0.29	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	230	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2.1	0.38	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	210	0.29	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	230	0.29	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2.1	0.38	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	210	0.29	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	230	0.29	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)	5.81	14.95	-40.81	2	3	1	34	430.612	10	↓ MOL2 SDF SMILES Flexibase

13683671

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	330	0.27	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	43	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.8	0.37	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	330	0.27	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	43	0.30	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.8	0.37	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	330	0.27	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	43	0.30	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)	6.14	15.16	-44.17	2	3	1	34	466.592	10	↓ MOL2 SDF SMILES Flexibase

13683676

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	440	0.26	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	22	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.37	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	440	0.26	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	22	0.32	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	0.9	0.37	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	440	0.26	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	22	0.32	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)	6.14	15.08	-44.3	2	3	1	34	466.592	10	↓ MOL2 SDF SMILES Flexibase

13683680

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	560	0.26	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	58	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2.2	0.36	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	560	0.26	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	58	0.30	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	2.2	0.36	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	560	0.26	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	58	0.30	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)	7.93	18.65	-43.69	1	2	1	14	464.62	10	↓ MOL2 SDF SMILES Flexibase

13683684

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	40	0.30	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	75	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.3	0.37	Binding ≤ 1μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	340	0.27	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	30	0.31	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	1.3	0.37	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	340	0.27	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	30	0.31	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)	7.93	18.54	-43.68	1	2	1	14	464.62	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226066
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 = 226066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226066&filter.purchasability=annotated

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<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": "226066"        

    });
</script>

ZINC 12

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