ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13797537

Zinc Item 13797537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(3-bromophenyl)amino]pyrido[5,6-d]pyrimidin-6-yl]prop-2-enamide N-[4-[(3-bromophenyl)amino]pyrid…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-3-E	Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic	Eukaryotes	6	0.50	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1.1	0.55	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1.1	0.55	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)	3.70	8.49	-14.33	2	6	0	80	370.21	4	↓ MOL2 SDF SMILES Flexibase

13797540

Zinc Item 13797540

Analogs

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Popular Name: N-[4-[(3-bromo-4-fluoro-phenyl)amino]pyrido[5,6-d]pyrimidin-6-yl]prop-2-enamide N-[4-[(3-bromo-4-fluoro-phenyl)a…

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	26	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1.2	0.52	Binding ≤ 1μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	26	0.44	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	1.2	0.52	Binding ≤ 10μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	26	0.44	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)	3.82	8.58	-14.4	2	6	0	80	388.2	4	↓ MOL2 SDF SMILES Flexibase

13797542

Zinc Item 13797542

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(3-chloro-4-fluoro-phenyl)amino]pyrido[5,6-d]pyrimidin-6-yl]prop-2-enamide N-[4-[(3-chloro-4-fluoro-phenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	18	0.45	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	12	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	0.75	0.53	Binding ≤ 1μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	12	0.46	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	0.75	0.53	Binding ≤ 10μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	12	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)	3.69	8.49	-14.42	2	6	0	80	343.749	4	↓ MOL2 SDF SMILES Flexibase

1385474

Zinc Item 1385474

Analogs

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Popular Name: 2-amino-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-ylamine 2-amino-7-(trifluoromethyl)pyrid…

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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)	0.92	2.19	-6.27	4	5	0	91	229.165	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.92	-3.15	-28.23	5	5	1	92	230.173	1	↓ MOL2 SDF SMILES Flexibase

66054198

Zinc Item 66054198

Analogs

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Popular Name: 7-Bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol 7-Bromo-2-methylpyrido[3,2-d]pyr…

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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)	1.58	0.1	-44.61	0	4	-1	62	239.052	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	2.18	-11.22	1	4	0	59	240.06	0	↓ MOL2 SDF SMILES Flexibase

66054367

Zinc Item 66054367

Analogs

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Popular Name: 7-bromopyrido[3,2-d]pyrimidin-4-amine 7-bromopyrido[3,2-d]pyrimidin-4-…

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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)	1.20	2.37	-5.37	2	4	0	65	225.049	0	↓ MOL2 SDF SMILES Flexibase

66054762

Zinc Item 66054762

Analogs

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Popular Name: 2,4,6-TRICHLOROPYRIDO[3,2-D]PYRIMIDINE 2,4,6-TRICHLOROPYRIDO[3,2-D]PYRI…

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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)	3.46	3.55	-5.57	0	3	0	39	234.473	0	↓ MOL2 SDF SMILES Flexibase

67172089

Zinc Item 67172089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-methoxypyrido[3,2-d]pyrimidine 6-bromo-2-methoxypyrido[3,2-d]py…

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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)	2.17	0.01	-6.84	0	4	0	48	240.06	1	↓ MOL2 SDF SMILES Flexibase

67172090

Zinc Item 67172090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-chloropyrido[3,2-d]pyrimidine 6-bromo-2-chloropyrido[3,2-d]pyr…

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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)	2.79	3.12	-5.31	0	3	0	39	244.479	0	↓ MOL2 SDF SMILES Flexibase

67172091

Zinc Item 67172091

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-bromo-2-(trifluoromethyl)pyrido[3,2-d]pyrimidine 6-bromo-2-(trifluoromethyl)pyrid…

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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)	2.79	3.71	-5.77	0	3	0	39	278.031	1	↓ MOL2 SDF SMILES Flexibase

67172092

Zinc Item 67172092

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-methoxypyrido[3,2-d]pyrimidine 2-bromo-6-methoxypyrido[3,2-d]py…

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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)	2.17	1.16	-6.03	0	4	0	48	240.06	1	↓ MOL2 SDF SMILES Flexibase

67172093

Zinc Item 67172093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-chloropyrido[3,2-d]pyrimidine 2-bromo-6-chloropyrido[3,2-d]pyr…

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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)	2.79	3.08	-5.53	0	3	0	39	244.479	0	↓ MOL2 SDF SMILES Flexibase

67172094

Zinc Item 67172094

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-(trifluoromethyl)pyrido[3,2-d]pyrimidine 2-bromo-6-(trifluoromethyl)pyrid…

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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)	2.73	3.68	-5.61	0	3	0	39	278.031	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228245
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 = 228245 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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