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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20000896

Zinc Item 20000896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K70461907-001-01-6 BRD-K70461907-001-01-6

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Activity (Go SEA)

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)	2.97	4.12	-129.14	0	7	-2	107	368.267	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	5.02	-69.16	1	7	-1	104	369.275	7	↓ MOL2 SDF SMILES Flexibase

58519609

Zinc Item 58519609

Analogs

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Popular Name: 5-chloro-4-[(E)-styryl]pyrimidin-2-amine 5-chloro-4-[(E)-styryl]pyrimidin…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4-1-E	Metabotropic Glutamate Receptor 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1600	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	1600	0.51	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)	3.26	7.42	-5.24	2	3	0	52	231.686	2	↓ MOL2 SDF SMILES Flexibase

58519919

Zinc Item 58519919

Analogs

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Popular Name: 4-[(E)-styryl]-6-(trifluoromethyl)pyrimidin-2-amine 4-[(E)-styryl]-6-(trifluoromethy…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4-1-E	Metabotropic Glutamate Receptor 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	600	0.46	Binding ≤ 1μM
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	600	0.46	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)	3.79	8.01	-6.19	2	3	0	52	265.238	3	↓ MOL2 SDF SMILES Flexibase

58519958

Zinc Item 58519958

Analogs

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Popular Name: 5-methyl-4-[(E)-styryl]pyrimidin-2-amine 5-methyl-4-[(E)-styryl]pyrimidin…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4-1-E	Metabotropic Glutamate Receptor 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.59	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	200	0.59	Binding ≤ 1μM
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	200	0.59	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)	2.86	7.52	-7.14	2	3	0	52	211.268	2	↓ MOL2 SDF SMILES Flexibase

58520381

Zinc Item 58520381

Analogs

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Popular Name: 5-bromo-4-[(E)-styryl]pyrimidin-2-amine 5-bromo-4-[(E)-styryl]pyrimidin-…

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4-1-E	Metabotropic Glutamate Receptor 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.52	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GRM4_HUMAN	Q14833	Metabotropic Glutamate Receptor 4, Human	1300	0.52	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)	3.39	7.51	-5.3	2	3	0	52	276.137	2	↓ MOL2 SDF SMILES Flexibase

65499917

Zinc Item 65499917

Analogs

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Popular Name: 2-[[2-amino-6-[(E)-styryl]pyrimidin-4-yl]amino]ethanol 2-[[2-amino-6-[(E)-styryl]pyrimi…

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Activity (Go SEA)

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)	2.00	4.15	-9.64	4	5	0	84	256.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.53	-29.63	5	5	1	85	257.317	5	↓ MOL2 SDF SMILES Flexibase

66156314

Zinc Item 66156314

Analogs

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Popular Name: N,N-bis(2-chloroethyl)-4-[(E)-2-pyrimidin-4-ylvinyl]aniline N,N-bis(2-chloroethyl)-4-[(E)-2-…

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Activity (Go SEA)

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)	3.94	11.13	-7.5	0	3	0	29	322.239	7	↓ MOL2 SDF SMILES Flexibase

67172369

Zinc Item 67172369

Analogs

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Popular Name: 2,4-dichloro-5-nitro-6-[(E)-2-phenylethenyl]pyrimidine 2,4-dichloro-5-nitro-6-[(E)-2-ph…

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Activity (Go SEA)

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)	4.54	8.73	-3.53	0	5	0	72	296.113	3	↓ MOL2 SDF SMILES Flexibase

70096365

Zinc Item 70096365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-phenyl-3-pyrimidin-4-yl-prop-2-enoic (E)-2-phenyl-3-pyrimidin-4-yl-pr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.38	8.95	-49.87	0	4	-1	66	225.227	3	↓ MOL2 SDF SMILES Flexibase

70096761

Zinc Item 70096761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(E)-2-nitro-2-phenyl-vinyl]pyrimidine 4-[(E)-2-nitro-2-phenyl-vinyl]py…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.90	8.98	-8.98	0	5	0	72	227.223	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60121
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 = 60121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60121&filter.purchasability=annotated

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