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

13673393

Analogs

589957

Draw Identity 99% 90% 80% 70%

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)	5.36	13.41	-13.15	0	4	0	46	413.546	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.36	13.63	-38.85	1	4	1	47	414.554	5	↓ MOL2 SDF SMILES Flexibase

13673399

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.36	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	130	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	30	0.36	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	30	0.36	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	130	0.33	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)	5.34	12.52	-13.89	1	4	0	55	419.937	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.34	12.31	-33.53	2	4	1	56	420.945	5	↓ MOL2 SDF SMILES Flexibase

13673401

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	31	0.38	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	110	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	31	0.38	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	31	0.38	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	110	0.35	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)	4.69	11.86	-14.23	1	4	0	55	385.492	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.69	11.65	-31.38	2	4	1	56	386.5	5	↓ MOL2 SDF SMILES Flexibase

13673403

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	31	0.36	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	93	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	31	0.36	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	31	0.36	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	93	0.34	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)	4.85	12.06	-12.99	1	4	0	55	403.482	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.85	11.85	-31.15	2	4	1	56	404.49	5	↓ MOL2 SDF SMILES Flexibase

13673405

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	91	0.31	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	690	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	91	0.31	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	91	0.31	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	690	0.27	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)	5.56	12.86	-14.5	1	4	0	55	453.489	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.56	12.65	-36.02	2	4	1	56	454.497	6	↓ MOL2 SDF SMILES Flexibase

13673407

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.34	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	220	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	110	0.34	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	110	0.34	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	220	0.32	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)	5.09	12.52	-14.77	1	4	0	55	399.519	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.09	12.31	-29.71	2	4	1	56	400.527	5	↓ MOL2 SDF SMILES Flexibase

13673409

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	210	0.32	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	450	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	210	0.32	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	210	0.32	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	450	0.31	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)	5.14	12.52	-14.15	1	4	0	55	399.519	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.14	12.31	-31.21	2	4	1	56	400.527	5	↓ MOL2 SDF SMILES Flexibase

13673410

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	120	0.32	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	110	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	120	0.32	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	120	0.32	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	110	0.32	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)	4.72	11.14	-15.91	1	5	0	64	415.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	10.93	-34.49	2	5	1	65	416.526	6	↓ MOL2 SDF SMILES Flexibase

13673412

Analogs

589956

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	130	0.32	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	130	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	130	0.32	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	130	0.32	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	130	0.32	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)	4.75	11.14	-14.96	1	5	0	64	415.518	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	10.93	-31.56	2	5	1	65	416.526	6	↓ MOL2 SDF SMILES Flexibase

13673414

Analogs

589956
589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.39	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	33	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.39	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.39	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	33	0.37	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)	4.54	11.75	-14.71	1	4	0	55	385.492	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.54	11.54	-31.55	2	4	1	56	386.5	4	↓ MOL2 SDF SMILES Flexibase

13673416

Analogs

589957

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
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	13	0.37	Binding ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	37	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.37	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	13	0.37	Binding ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	37	0.35	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)	5.62	13.28	-14.02	1	4	0	55	413.546	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.62	13.07	-31.27	2	4	1	56	414.554	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 222034
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 = 222034 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=222034&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": "222034"        

    });
</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

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