ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BAD-1-E	Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic	Eukaryotes	1110	0.24	Binding ≤ 10μM
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	170	0.27	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.30	Binding ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	260	0.26	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	120	0.28	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)	5.89	9.85	-135.55	1	7	-2	123	481.485	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	8.88	-48.75	2	7	-1	120	482.493	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	9.68	-54.61	2	7	-1	120	482.493	6	↓ MOL2 SDF SMILES Flexibase

29052268

Analogs

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B2CL2-1-E	Apoptosis Regulator Bcl-W (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
B2L10-1-E	Bcl-2-like Protein 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
B2LA1-1-E	Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
BAD-1-E	Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.35	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)	4.08	8.89	-10.59	2	4	0	54	317.392	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	9.24	-28.77	3	4	1	55	318.4	3	↓ MOL2 SDF SMILES Flexibase

3775575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gossypol Gossypol

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Vendors

And 28 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-4-E	Aldose Reductase (cluster #4 Of 5), Eukaryotic	Eukaryotes	500	0.23	Binding ≤ 10μM
B2CL1-1-E	Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic	Eukaryotes	540	0.23	Binding ≤ 10μM
BAD-1-E	Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic	Eukaryotes	1710	0.21	Binding ≤ 10μM
BCL2-1-E	Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	500	0.23	Binding ≤ 10μM
MCL1-1-E	Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6543	0.19	Binding ≤ 10μM
MDHC-1-E	Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic	Eukaryotes	5800	0.19	Binding ≤ 10μM
MDHM-2-E	Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.20	Binding ≤ 10μM
Q0PJ46-1-E	Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2640	0.21	Binding ≤ 10μM
Q6VVP7-1-E	Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2030	0.21	Binding ≤ 10μM
Z100733-1-O	CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	2210	0.21	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7000	0.19	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	9140	0.19	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	8400	0.19	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1320	0.22	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	3330	0.20	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	3700	0.20	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)	6.57	5.14	-19.48	6	8	0	156	518.562	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.57	6.21	-32.82	5	8	0	158	517.554	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = BAD-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'BAD-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=BAD-1-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "BAD-1-E",        
        "target.type": "B10"        

    });
</script>