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)	1.82	3.03	-52.56	3	6	-1	112	291.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	3.11	-128.48	2	6	-2	114	290.3	4	↓ MOL2 SDF SMILES Flexibase

1705186

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	4220	0.42	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)	-1.44	0.44	-52.32	2	7	-1	115	271.274	5	↓ MOL2 SDF SMILES Flexibase

83464

Analogs

40162667
40162668

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	8900	0.34	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)	2.28	5.92	-46.47	1	5	-1	86	304.347	5	↓ MOL2 SDF SMILES Flexibase

83469

Analogs

40162667
40162668

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	8900	0.34	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)	2.28	5.85	-56.79	1	5	-1	86	304.347	5	↓ MOL2 SDF SMILES Flexibase

3780343

Analogs

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Popular Name: Tolrestat Tolrestat

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1210	0.35	Binding ≤ 10μM
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.42	Binding ≤ 10μM
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM
PPBT-1-E	Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.44	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	15	0.46	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	540	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)	2.71	10.02	-52.28	0	4	-1	53	356.345	6	↓ MOL2 SDF SMILES Flexibase

388682

Analogs

21816487
21816489

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	8900	0.42	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)	2.95	1.09	-52.28	0	2	-1	40	223.251	2	↓ MOL2 SDF SMILES Flexibase

1533688

Analogs

5371008
5371009
5371011
5376115
13507152

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Popular Name: Epalrestat Epalrestat

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.39	Binding ≤ 10μM
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.43	Binding ≤ 10μM
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	170	0.45	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)	2.44	9.92	-56.16	0	4	-1	62	318.399	4	↓ MOL2 SDF SMILES Flexibase

1915471

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	50	0.49	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)	0.70	7.14	-45.49	0	7	-1	101	330.103	4	↓ MOL2 SDF SMILES Flexibase

3871501

Analogs

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Popular Name: Alrestatin Alrestatin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	6500	0.38	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)	1.30	7.14	-66.25	0	5	-1	79	254.221	2	↓ MOL2 SDF SMILES Flexibase

13822464

Analogs

36736742

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	8200	0.36	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)	1.57	7.64	-47.1	0	4	-1	60	272.255	4	↓ MOL2 SDF SMILES Flexibase

13822443

Analogs

32106069
36975105
37993273
37993350
37993365

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	6700	0.45	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)	-0.71	4.03	-57.32	0	5	-1	70	222.22	4	↓ MOL2 SDF SMILES Flexibase

13822458

Analogs

2386229

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	3700	0.38	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)	1.85	8.17	-50.41	0	4	-1	60	268.292	4	↓ MOL2 SDF SMILES Flexibase

128288

Analogs

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Popular Name: MFCD00522142 MFCD00522142

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	670	0.51	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)	2.06	0.79	-61.55	0	4	-1	62	226.211	2	↓ MOL2 SDF SMILES Flexibase

5495302

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	5800	0.43	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)	-0.31	1.7	-40.42	0	7	-1	106	237.191	4	↓ MOL2 SDF SMILES Flexibase

13836505

Analogs

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Vendors

Innovapharm Make-on-Demand
- VT-00480798
AKOS (make-on-demand)
- AKOS002601757

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	130	0.39	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)	2.53	8.39	-57.71	0	6	-1	88	354.363	5	↓ MOL2 SDF SMILES Flexibase

13836506

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	480	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)	0.83	4.82	-57.42	0	6	-1	88	292.292	4	↓ MOL2 SDF SMILES Flexibase

1188187

Analogs

1188185

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	6140	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)	3.21	-0.53	-9.82	1	4	0	59	297.335	3	↓ MOL2 SDF SMILES Flexibase

388514

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	4400	0.62	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)	2.62	0.75	-48.14	0	2	-1	40	204.032	2	↓ MOL2 SDF SMILES Flexibase

164777

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	3500	0.69	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)	1.30	2.13	-51.49	1	3	-1	60	151.141	2	↓ MOL2 SDF SMILES Flexibase

3724

Analogs

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Popular Name: Imirestat Imirestat

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	55	0.48	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)	2.39	-2.08	-10	2	4	0	58	286.237	0	↓ MOL2 SDF SMILES Flexibase

5853925

Analogs

36460717

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Popular Name: Ebpc Ebpc

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And 14 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.56	Binding ≤ 10μM
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	260	0.49	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)	1.29	6.34	-53.78	0	5	-1	70	260.269	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.44	-12.07	1	5	0	67	261.277	5	↓ MOL2 SDF SMILES Flexibase

597385

Analogs

1492564

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Popular Name: MINALRESTAT MINALRESTAT

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.37	Binding ≤ 10μM
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.31	Binding ≤ 10μM
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	14	0.39	Binding ≤ 10μM
PPBT-1-E	Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.38	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)	1.08	-0.4	-10.22	1	6	0	83	449.207	2	↓ MOL2 SDF SMILES Flexibase

1189988

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	150	0.50	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)	0.32	-1.27	-55.59	1	6	-1	99	278.265	3	↓ MOL2 SDF SMILES Flexibase

20421698

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	3300	0.43	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)	0.54	4.48	-56.15	0	6	-1	83	250.23	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.54	3.51	-15.48	1	6	0	80	251.238	5	↓ MOL2 SDF SMILES Flexibase

25972840

Analogs

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Popular Name: ethyl ethyl

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Vendors

Aldrich CPR
- PH000642|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	2500	0.39	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)	1.69	7.1	-53.24	0	5	-1	70	274.296	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.13	-12.99	1	5	0	67	275.304	6	↓ MOL2 SDF SMILES Flexibase

25971863

Analogs

36460717

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	2600	0.43	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)	0.91	5.44	-53.83	0	5	-1	70	246.242	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	4.47	-13.63	1	5	0	67	247.25	4	↓ MOL2 SDF SMILES Flexibase

1093756

Analogs

12406782

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	8960	0.47	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)	1.00	0.15	-8.59	2	4	0	70	221.237	1	↓ MOL2 SDF SMILES Flexibase

966884

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	410	0.36	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)	2.87	10.05	-58.47	0	5	-1	71	370.431	5	↓ MOL2 SDF SMILES Flexibase

2779401

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	2940	0.37	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)	3.56	-1.7	-10.81	1	3	0	42	313.403	3	↓ MOL2 SDF SMILES Flexibase

13343658

Analogs

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And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	150	0.48	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)	1.17	6.47	-58.41	0	5	-1	71	308.36	4	↓ MOL2 SDF SMILES Flexibase

1199750

Analogs

5860474
15769470
1186106
1199747

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	1080	0.38	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)	3.45	-2.18	-11.27	1	3	0	42	327.43	4	↓ MOL2 SDF SMILES Flexibase

19770127

Analogs

4472271

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And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	1320	0.41	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)	1.55	7.26	-55.3	0	5	-1	79	288.304	4	↓ MOL2 SDF SMILES Flexibase

967110

Analogs

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	130	0.37	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)	2.77	-0.61	-59.83	0	5	-1	71	384.458	6	↓ MOL2 SDF SMILES Flexibase

1238457

Analogs

1476369
1238456

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	190	0.36	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)	2.79	10.5	-57.03	0	5	-1	71	384.458	6	↓ MOL2 SDF SMILES Flexibase

12368669

Analogs

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	5230	0.46	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)	1.88	-2.33	-9.6	1	3	0	42	251.332	2	↓ MOL2 SDF SMILES Flexibase

16904964

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS002680053

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	600	0.38	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)	0.10	5.47	-101.43	0	8	-2	129	335.293	6	↓ MOL2 SDF SMILES Flexibase

16904965

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	230	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)	0.08	5.44	-110.12	0	8	-2	129	335.293	6	↓ MOL2 SDF SMILES Flexibase

28822568

Analogs

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Vendors

Innovapharm Make-on-Demand
- VT-00067612

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	260	0.37	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)	-0.31	5.35	-104.88	0	9	-2	138	365.319	7	↓ MOL2 SDF SMILES Flexibase

1492564

Analogs

597385

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Popular Name: Minalrestat Minalrestat

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	32	0.37	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)	1.08	-0.36	-10.75	1	6	0	83	449.207	2	↓ MOL2 SDF SMILES Flexibase

3268277

Analogs

39376091
39376092

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	10000	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)	0.72	0.41	-8.08	2	5	0	67	218.212	0	↓ MOL2 SDF SMILES Flexibase

3268279

Analogs

39376091
39376092

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	10000	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)	0.72	0.14	-8.64	2	5	0	67	218.212	0	↓ MOL2 SDF SMILES Flexibase

13758870

Analogs

1168370

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	700	0.41	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)	0.14	2.79	-56	1	7	-1	109	308.291	4	↓ MOL2 SDF SMILES Flexibase

16989176

Analogs

6321665
2536866

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Popular Name:

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And 16 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	6240	0.46	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)	2.32	3.31	-44.51	0	3	-1	45	250.324	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	4.41	-10.74	1	3	0	42	251.332	2	↓ MOL2 SDF SMILES Flexibase

1452720

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-2-E	Aldose Reductase (cluster #2 Of 5), Eukaryotic	Eukaryotes	2270	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)	2.98	-2.27	-7.99	1	2	0	32	271.366	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ALDR-2-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-2-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-2-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": "ALDR-2-E",        
        "target.type": "B10"        

    });
</script>