ZINC 12

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)	8.70	16.48	-10.59	1	3	0	54	513.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.70	17.27	-50.73	0	3	-1	57	512.412	7	↓ MOL2 SDF SMILES Flexibase

53297920

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)	8.47	16.3	-12.63	1	3	0	54	513.42	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.47	17.09	-55.31	0	3	-1	57	512.412	7	↓ MOL2 SDF SMILES Flexibase

53298277

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)	9.05	17.11	-9.29	1	3	0	54	592.316	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	9.05	17.9	-46.76	0	3	-1	57	591.308	7	↓ MOL2 SDF SMILES Flexibase

53298940

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)	8.48	14.69	-12.04	1	5	0	73	583.478	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.48	15.48	-52.86	0	5	-1	76	582.47	9	↓ MOL2 SDF SMILES Flexibase

53313830

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
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	4400	0.21	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	5000	0.21	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	4400	0.21	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	5000	0.21	ADME/T ≤ 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)	8.32	15.96	-9.84	1	3	0	54	478.975	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.32	16.75	-51.14	0	3	-1	57	477.967	7	↓ MOL2 SDF SMILES Flexibase

53313832

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)	9.01	17	-9.33	1	3	0	54	547.865	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	9.01	17.78	-46.85	0	3	-1	57	546.857	7	↓ MOL2 SDF SMILES Flexibase

53314645

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
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	10000	0.19	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	10000	0.19	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	10000	0.19	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	10000	0.19	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	10000	0.19	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	10000	0.19	ADME/T ≤ 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)	8.84	16.69	-10.04	1	3	0	54	602.322	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	8.84	17.48	-50.64	0	3	-1	57	601.314	7	↓ MOL2 SDF SMILES Flexibase

53314760

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)	7.82	14.07	-13.24	1	5	0	73	504.582	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.82	14.85	-57.47	0	5	-1	76	503.574	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38720
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 = 38720 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38720&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": "38720"        

    });
</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

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results