ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58563895

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	850	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	850	0.27	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	850	0.27	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)	2.43	6.41	-48.85	4	8	1	93	436.536	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.9	-12.9	3	8	0	92	435.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.77	-103.61	5	8	2	97	437.544	8	↓ MOL2 SDF SMILES Flexibase

58568547

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	23	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	190	0.29	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	190	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)	2.52	6.46	-52.21	4	8	1	93	454.526	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.01	-15.21	3	8	0	92	453.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.83	-105.21	5	8	2	97	455.534	8	↓ MOL2 SDF SMILES Flexibase

58568625

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	261	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	261	0.29	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	261	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)	2.41	6.47	-51.39	4	8	1	93	436.536	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	3.95	-13.12	3	8	0	92	435.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.81	-100.27	5	8	2	97	437.544	8	↓ MOL2 SDF SMILES Flexibase

58568630

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	5350	0.23	Binding ≤ 10μM
ROCK1-1-E	Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	48	0.32	Binding ≤ 10μM
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	51	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK1_HUMAN	Q13464	Rho-associated Protein Kinase 1, Human	48	0.32	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	51	0.32	Binding ≤ 1μM
ROCK1_HUMAN	Q13464	Rho-associated Protein Kinase 1, Human	48	0.32	Binding ≤ 10μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	51	0.32	Binding ≤ 10μM
MRCKA_HUMAN	Q5VT25	Serine/threonine-protein Kinase MRCK-A, Human	5350	0.23	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)	2.43	6.41	-48.45	4	8	1	93	436.536	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	3.9	-12.95	3	8	0	92	435.528	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	7.78	-103.42	5	8	2	97	437.544	8	↓ MOL2 SDF SMILES Flexibase

58568639

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	775	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	775	0.23	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	775	0.23	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)	2.09	12.06	-121.91	4	9	2	96	510.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	7.24	-18.05	2	9	0	94	508.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	9.61	-51.02	3	9	1	95	509.606	9	↓ MOL2 SDF SMILES Flexibase

58568667

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	339	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	25	0.34	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	25	0.34	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)	2.29	4.23	-14.39	3	8	0	98	422.485	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	5.59	-48.54	4	8	1	102	423.493	8	↓ MOL2 SDF SMILES Flexibase

58568675

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MRCKA-1-E	Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.26	Binding ≤ 10μM
ROCK1-1-E	Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	16	0.33	Binding ≤ 10μM
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK1_HUMAN	Q13464	Rho-associated Protein Kinase 1, Human	16	0.33	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	11	0.34	Binding ≤ 1μM
MRCKA_HUMAN	Q5VT25	Serine/threonine-protein Kinase MRCK-A, Human	810	0.26	Binding ≤ 1μM
ROCK1_HUMAN	Q13464	Rho-associated Protein Kinase 1, Human	16	0.33	Binding ≤ 10μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	11	0.34	Binding ≤ 10μM
MRCKA_HUMAN	Q5VT25	Serine/threonine-protein Kinase MRCK-A, Human	810	0.26	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)	3.11	8.97	-51.43	3	7	1	75	452.554	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.5	-11.52	2	7	0	73	451.546	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	11.21	-103.15	4	7	2	76	453.562	8	↓ MOL2 SDF SMILES Flexibase

58569223

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	74	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	17	0.33	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	17	0.33	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)	3.03	8.6	-52.1	4	7	1	83	466.631	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.19	-11.29	3	7	0	82	465.623	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	10.01	-96.83	5	7	2	88	467.639	8	↓ MOL2 SDF SMILES Flexibase

58569245

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	28	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	250	0.28	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	250	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)	2.52	6.75	-44.95	4	8	1	93	454.526	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.23	-13.35	3	8	0	92	453.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.11	-102.41	5	8	2	97	455.534	8	↓ MOL2 SDF SMILES Flexibase

58569247

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	14	0.33	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	14	0.33	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)	2.52	6.6	-53.13	4	8	1	93	454.526	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.13	-12.79	3	8	0	92	453.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	7.95	-107.01	5	8	2	97	455.534	8	↓ MOL2 SDF SMILES Flexibase

58569285

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	85	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	23	0.34	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	23	0.34	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)	3.05	7.62	-49.09	4	7	1	83	440.955	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.1	-11.95	3	7	0	82	439.947	7	↓ MOL2 SDF SMILES Flexibase

58569482

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	290	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	290	0.30	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	290	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)	2.54	7.17	-49.68	4	7	1	83	424.5	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.54	4.71	-12.57	3	7	0	82	423.492	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.55	-106.13	5	7	2	88	425.508	7	↓ MOL2 SDF SMILES Flexibase

58569487

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	52	0.33	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	52	0.33	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)	3.05	7.62	-47.97	4	7	1	83	440.955	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.11	-11.66	3	7	0	82	439.947	7	↓ MOL2 SDF SMILES Flexibase

58569494

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2-1-E	Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	4	0.35	Binding ≤ 1μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	1786	0.24	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)	1.96	6.95	-18.19	3	8	0	99	479.606	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	8.31	-56.17	4	8	1	104	480.614	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 191608
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 = 191608 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191608&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": "191608"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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