ZINC 12

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

11536216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003662 DNC003662

Find On: PubMed — Wikipedia — Google

Vendors

And 4 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	2000	0.44	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)	1.71	-1.97	-45.81	0	6	-1	92	265.27	3	↓ MOL2 SDF SMILES Flexibase

38204050

Analogs

2536867

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Mcule
- MCULE-9944605146

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	1100	0.40	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)	4.04	5.94	-43.45	0	3	-1	45	312.395	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	8.03	-9.91	1	3	0	42	313.403	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ALDR-4-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 'ALDR-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ALDR-4-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "ALDR-4-E",        
        "target.type": "B10"        

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