ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36338830

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.28	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1668	0.21	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	63	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	27	0.28	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	63	0.27	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	27	0.28	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	1668	0.21	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	63	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)	5.17	11.91	-46.43	4	7	1	77	527.718	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	9.55	-13.48	3	7	0	76	526.71	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	11.8	-50.13	4	7	1	77	527.718	6	↓ MOL2 SDF SMILES Flexibase

36338836

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	921	0.23	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	199	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	921	0.23	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	199	0.25	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	921	0.23	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	199	0.25	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)	4.97	11.24	-44.89	4	7	1	77	534.109	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	8.88	-11.89	3	7	0	76	533.101	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.97	11.12	-48.37	4	7	1	77	534.109	6	↓ MOL2 SDF SMILES Flexibase

36338839

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.27	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2275	0.21	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	38	0.27	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	79	0.26	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	38	0.27	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	2275	0.21	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	79	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)	5.63	11.65	-45.99	4	7	1	77	568.554	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.63	9.28	-12.61	3	7	0	76	567.546	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	11.52	-49.52	4	7	1	77	568.554	6	↓ MOL2 SDF SMILES Flexibase

36338841

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.28	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4201	0.19	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	281	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	13	0.28	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	281	0.23	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	13	0.28	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	4201	0.19	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	281	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)	5.24	11.63	-47.07	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	9.26	-13.65	3	7	0	76	566.653	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.24	11.49	-50.78	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase

36338846

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	86	0.27	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2897	0.21	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	61	0.27	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	146	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	86	0.27	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	146	0.26	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	86	0.27	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	2897	0.21	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	146	0.26	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	146	0.26	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)	4.77	11.24	-46.55	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.77	8.88	-13.53	3	7	0	76	512.683	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.77	11.13	-50.14	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase

36338857

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.29	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	613	0.24	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	308	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	24	0.29	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	613	0.24	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	104	0.26	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	24	0.29	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	613	0.24	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	104	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)	4.79	11.24	-46.44	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	8.88	-13.39	3	7	0	76	512.683	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	11.13	-50.06	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase

36338871

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1387	0.22	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	444	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	444	0.24	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	1387	0.22	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	444	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)	4.74	11.5	-46.25	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	9.14	-13.32	3	7	0	76	512.683	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	11.39	-49.91	4	7	1	77	513.691	6	↓ MOL2 SDF SMILES Flexibase

36338875

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.27	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	863	0.21	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	17	0.27	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	863	0.21	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	34	0.26	Binding ≤ 1μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	17	0.27	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	863	0.21	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	34	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)	5.21	11.62	-49.26	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.21	9.25	-15.63	3	7	0	76	566.653	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	11.51	-52.52	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase

36338880

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2882	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	2882	0.19	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)	5.19	11.85	-45.12	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	9.49	-11.81	3	7	0	76	566.653	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	11.74	-48.5	4	7	1	77	567.661	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93755
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 = 93755 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93755&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": "93755"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results