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

53298178

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1317	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3522	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	2610	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	3522	0.25	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1317	0.27	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	2610	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)	2.70	5.96	-15.25	1	7	0	91	406.438	2	↓ MOL2 SDF SMILES Flexibase

53298181

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1317	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3522	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	2610	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	3522	0.25	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1317	0.27	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	2610	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)	2.70	5.96	-15.26	1	7	0	91	406.438	2	↓ MOL2 SDF SMILES Flexibase

53298363

Analogs

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)	3.54	7.64	-14.27	1	6	0	81	444.409	2	↓ MOL2 SDF SMILES Flexibase

53298364

Analogs

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)	3.54	7.64	-14.24	1	6	0	81	444.409	2	↓ MOL2 SDF SMILES Flexibase

53298720

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1290	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	313	0.29	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	2325	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	313	0.29	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1290	0.27	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	2325	0.25	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)	3.12	6.84	-13.87	1	6	0	81	430.382	2	↓ MOL2 SDF SMILES Flexibase

53298722

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1290	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	313	0.29	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	2325	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	313	0.29	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1290	0.27	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	2325	0.25	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)	3.12	6.84	-13.88	1	6	0	81	430.382	2	↓ MOL2 SDF SMILES Flexibase

53298732

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
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	5321	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	5321	0.21	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)	3.99	7.82	-12.98	1	6	0	81	498.379	3	↓ MOL2 SDF SMILES Flexibase

53298735

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
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	5321	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	5321	0.21	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)	3.99	7.83	-13.01	1	6	0	81	498.379	3	↓ MOL2 SDF SMILES Flexibase

53312648

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1162	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	468	0.32	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	3882	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	468	0.32	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1162	0.30	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	3882	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)	2.67	6.65	-15.58	1	6	0	81	376.412	1	↓ MOL2 SDF SMILES Flexibase

53312651

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	1162	0.30	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	468	0.32	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	3882	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	468	0.32	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	1162	0.30	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	3882	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)	2.67	6.65	-15.56	1	6	0	81	376.412	1	↓ MOL2 SDF SMILES Flexibase

53314045

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	4013	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	4013	0.24	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)	2.61	3.99	-14.82	2	7	0	102	446.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.19	-43.67	1	7	-1	104	445.373	2	↓ MOL2 SDF SMILES Flexibase

53314047

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
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	4013	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	4013	0.24	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)	2.61	3.99	-14.83	2	7	0	102	446.381	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.17	-43.67	1	7	-1	104	445.373	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38798
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 = 38798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38798&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": "38798"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results