ZINC 12

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	2700	0.27	Binding ≤ 10μM
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.30	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	350	0.31	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	220	0.32	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)	3.54	0.96	-59.14	0	6	-1	87	418.376	5	↓ MOL2 SDF SMILES Flexibase

596737

Analogs

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Popular Name: Zenarestat Zenarestat

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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	9900	0.27	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	12	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)	3.16	0.92	-46.94	0	6	-1	84	440.632	4	↓ MOL2 SDF SMILES Flexibase

876714

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.35	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	36	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)	3.88	5.35	-28.08	3	8	1	108	418.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	-3.15	-47.34	3	8	1	107	418.429	5	↓ MOL2 SDF SMILES Flexibase

8986378

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	36	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	34	0.33	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)	3.54	6.43	-33.11	3	8	1	108	432.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	-2.76	-46.75	3	8	1	107	432.456	5	↓ MOL2 SDF SMILES Flexibase

3872070

Analogs

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Popular Name: Chrysin Chrysin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	7790	0.38	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	1600	0.43	Binding ≤ 10μM
CBR1-1-E	Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.45	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	6200	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.38	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2600	0.41	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.56	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.41	Binding ≤ 10μM
GSK3A-2-E	Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	7200	0.38	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.37	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	840	0.45	Binding ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	42	0.54	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	84	0.52	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	16	0.57	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5225	0.39	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	3100	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	920	0.44	Binding ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	5000	0.39	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	3100	0.41	Functional ≤ 10μM
Z80470-1-O	SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other	Other	5800	0.39	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)	2.94	3.96	-11.62	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	4.94	-56.85	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	4.26	-45.71	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase

876711

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.35	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	21	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)	3.88	-2.8	-30.78	2	8	0	106	417.421	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	-3.12	-46.15	3	8	1	107	418.429	5	↓ MOL2 SDF SMILES Flexibase

876708

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	11	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)	3.90	5.93	-30.4	3	7	1	99	388.403	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	-3.24	-44.77	3	7	1	98	388.403	4	↓ MOL2 SDF SMILES Flexibase

13836505

Analogs

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Vendors

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

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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	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

13543148

Analogs

34319925
34351476

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1800	0.54	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)	1.13	1.92	-45.84	1	5	-1	91	205.145	1	↓ MOL2 SDF SMILES Flexibase

895313

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-5-E	Aldose Reductase (cluster #5 Of 5), Eukaryotic	Eukaryotes	10	1.87	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)	-1.14	-3.19	-9.49	2	3	0	58	90.078	2	↓ MOL2 SDF SMILES Flexibase

901286

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-5-E	Aldose Reductase (cluster #5 Of 5), Eukaryotic	Eukaryotes	10	1.87	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)	-1.14	-3.34	-9.49	2	3	0	57	90.078	2	↓ MOL2 SDF SMILES Flexibase

13860744

Analogs

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Aldrich CPR
- PH000698|ALDRICH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	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)	3.33	8.47	-59.4	0	6	-1	88	384.824	4	↓ 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

2070

Analogs

2574862

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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	29	0.62	Binding ≤ 10μM
AK1BA-1-E	Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9600	0.41	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1100	0.49	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.56	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2200	0.47	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)	0.86	0.48	-8.57	2	5	0	67	236.202	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	-2.11	-43.04	1	5	-1	74	235.194	0	↓ 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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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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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

899870

Analogs

5784598

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Popular Name: ROSMARINIC ACID ROSMARINIC ACID

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	3910	0.29	Binding ≤ 10μM
FYN-4-E	Tyrosine-protein Kinase FYN (cluster #4 Of 5), Eukaryotic	Eukaryotes	7500	0.28	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	9000	0.27	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	600	0.34	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)	1.63	2.27	-57.65	4	8	-1	147	359.31	7	↓ MOL2 SDF SMILES Flexibase

162733

Analogs

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And 26 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDH2-1-E	Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.45	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2400	0.44	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	500	0.49	Binding ≤ 10μM
DHB3-2-E	Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1000	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)	3.23	0.81	-10.39	1	3	0	50	238.242	1	↓ MOL2 SDF SMILES Flexibase

26479960

Analogs

26479967

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Vendors

Aldrich CPR
- PH006020|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	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)	1.58	1.68	-8.98	1	5	0	65	253.641	0	↓ MOL2 SDF SMILES Flexibase

26479967

Analogs

26479960

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Vendors

Aldrich CPR
- PH006020|ALDRICH

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	100	0.58	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	0.41	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	10000	0.41	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)	1.58	1.75	-8.66	1	5	0	65	253.641	0	↓ MOL2 SDF SMILES Flexibase

11536222

Analogs

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Popular Name: DNC005864 DNC005864

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Vendors

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	350	0.53	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)	2.47	-0.67	-43.4	0	5	-1	83	314.14	2	↓ MOL2 SDF SMILES Flexibase

11536219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005866 DNC005866

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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-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	380	0.53	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)	2.34	-0.78	-43.53	0	5	-1	83	269.689	2	↓ MOL2 SDF SMILES Flexibase

3780343

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tolrestat Tolrestat

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And 2 More

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	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

26479654

Analogs

26479662
34940510

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	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)	1.95	5.19	-47.02	0	3	-1	49	211.624	1	↓ MOL2 SDF SMILES Flexibase

26479662

Analogs

34940510
26479654

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	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)	1.95	5.19	-47.06	0	3	-1	49	211.624	1	↓ MOL2 SDF SMILES Flexibase

40891656

Analogs

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Vendors

ChemMol
- 44023702

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	750	0.24	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)	5.27	12.52	-23.46	1	10	0	137	486.436	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.27	13.5	-63.59	0	10	-1	140	485.428	8	↓ MOL2 SDF SMILES Flexibase

1189988

Analogs

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And 7 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	0.50	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

3869685

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quercetin Quercetin

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And 81 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-2-B	Beta-lactamase (cluster #2 Of 6), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
AMPH-2-B	Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial	Bacteria	4000	0.34	Binding ≤ 10μM
MDH-1-B	Malate Dehydrogenase (cluster #1 Of 1), Bacterial	Bacteria	6000	0.33	Binding ≤ 10μM
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	9800	0.32	Binding ≤ 10μM
5NTD-1-E	5'-nucleotidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	45	0.47	Binding ≤ 10μM
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2470	0.36	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	6990	0.33	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7600	0.33	Binding ≤ 10μM
AK1A1-1-E	Aldehyde Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2320	0.36	Binding ≤ 10μM
AK1CL-1-E	Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2850	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
CAH1-12-E	Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic	Eukaryotes	2680	0.35	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	9390	0.32	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	9030	0.32	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	5410	0.34	Binding ≤ 10μM
CAH2-15-E	Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic	Eukaryotes	2540	0.36	Binding ≤ 10μM
CAH3-6-E	Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic	Eukaryotes	8100	0.32	Binding ≤ 10μM
CAH4-14-E	Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic	Eukaryotes	7890	0.32	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	6810	0.33	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	6170	0.33	Binding ≤ 10μM
CAH7-8-E	Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic	Eukaryotes	4840	0.34	Binding ≤ 10μM
CAH9-11-E	Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic	Eukaryotes	7000	0.33	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.40	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	12	0.50	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1540	0.37	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	2100	0.36	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.35	Binding ≤ 10μM
LOX12-2-E	Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic	Eukaryotes	440	0.40	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.36	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	500	0.40	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.36	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
P85A-2-E	PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
P85B-2-E	PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PA21B-2-E	Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
PIM1-1-E	Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.47	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CB-1-E	PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CD-1-E	PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
PK3CG-1-E	PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.34	Binding ≤ 10μM
Q965D5-1-E	Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	473	0.40	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	7100	0.33	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1200	0.38	Binding ≤ 10μM
LOX5-6-E	Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic	Eukaryotes	10000	0.32	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	660	0.39	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4097	0.34	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.49	ADME/T ≤ 10μM
Z102178-2-O	Liver Microsomes (cluster #2 Of 2), Other	Other	7500	0.33	Functional ≤ 10μM
Z102342-1-O	Liver (cluster #1 Of 1), Other	Other	6000	0.33	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	8900	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8500	0.32	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	9600	0.32	Functional ≤ 10μM
Z81000-1-O	HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other	Other	2980	0.35	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	5000	0.34	Functional ≤ 10μM
R1AB-1-V	Replicase Polyprotein 1ab (cluster #1 Of 1), Viral	Viruses	8100	0.32	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)	1.68	-2.9	-13.58	5	7	0	131	302.238	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	-2.61	-43.8	4	7	-1	134	301.23	1	↓ MOL2 SDF SMILES Flexibase

3775575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gossypol Gossypol

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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

1533688

Analogs

5371008
5371009
5371011
5376115
13507152

Draw Identity 99% 90% 80% 70%

Popular Name: Epalrestat Epalrestat

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And 27 More

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	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

601283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Indomethacin Indomethacin

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And 49 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.29	Binding ≤ 10μM
IL8-1-E	Interleukin-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.41	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
PGH2-8-E	Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
PTGDS-1-E	Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.35	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	7000	0.29	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.43	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.39	Functional ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	400	0.36	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	800	0.34	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	500	0.35	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	800	0.34	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	53	0.41	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	4	0.47	Functional ≤ 10μM
Z81267-1-O	Mononuclear Cell Line (cluster #1 Of 1), Other	Other	300	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)	3.99	11.18	-50.91	0	5	-1	71	356.785	4	↓ MOL2 SDF SMILES Flexibase

3871501

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Alrestatin Alrestatin

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Vendors

And 38 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	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

20246686

Analogs

Draw Identity 99% 90% 80% 70%

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	380	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)	1.18	5.46	-52.49	0	5	-1	70	266.298	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	4.5	-12.46	1	5	0	67	267.306	5	↓ MOL2 SDF SMILES Flexibase

11536215

Analogs

21658377

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003677 DNC003677

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1900	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)	2.11	-0.63	-46.06	0	5	-1	83	249.271	2	↓ MOL2 SDF SMILES Flexibase

20421698

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	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

Draw Identity 99% 90% 80% 70%

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

11536216

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003662 DNC003662

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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

11536236

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	600	0.54	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)	1.66	-1.29	-46.21	0	5	-1	83	235.244	2	↓ MOL2 SDF SMILES Flexibase

25971863

Analogs

36460717

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Vendors

And 1 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	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

538211

Analogs

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Popular Name: Statil Statil

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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	2000	0.33	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	21	0.45	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	37	0.43	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)	3.41	9.91	-51.78	0	5	-1	75	390.188	4	↓ MOL2 SDF SMILES Flexibase

249320

Analogs

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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-5-E	Aldose Reductase (cluster #5 Of 5), Eukaryotic	Eukaryotes	10000	0.54	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	4.37	-115.64	0	4	-2	80	184.191	4	↓ MOL2 SDF SMILES Flexibase

2635395

Analogs

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	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)	0.12	-6.95	-14.36	2	6	0	92	284.268	0	↓ MOL2 SDF SMILES Flexibase

2635396

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1000	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)	0.12	-7.29	-15.87	2	6	0	92	284.268	0	↓ MOL2 SDF SMILES Flexibase

26489862

Analogs

26489868

Draw Identity 99% 90% 80% 70%

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Vendors

Enamine BB Make on Demand
- BBV-44219259

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	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)	-0.02	-1.58	-16.97	2	6	0	92	266.278	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-3.38	-43.47	1	6	-1	99	265.27	0	↓ MOL2 SDF SMILES Flexibase

26489868

Analogs

26489862

Draw Identity 99% 90% 80% 70%

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Vendors

Enamine BB Make on Demand
- BBV-44219259

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	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)	-0.02	-1.95	-17.99	2	6	0	92	266.278	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	-3.75	-46.18	1	6	-1	99	265.27	0	↓ MOL2 SDF SMILES Flexibase

4175638

Analogs

9147120
12153441
12153442
14952515
14952519

Draw Identity 99% 90% 80% 70%

Popular Name: quercitrin quercitrin

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Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	150	0.30	Binding ≤ 10μM
Z101909-1-O	Microcystis Aeruginosa (cluster #1 Of 1), Other	Other	9000	0.22	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)	0.64	-6.97	-18.35	7	11	0	190	448.38	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.64	-7.57	-22.76	7	11	0	190	448.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	-6.48	-60.62	6	11	-1	193	447.372	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ALDR_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'ALDR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ALDR_HUMAN&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', {
        "annotation.name": "ALDR_HUMAN"        

    });
</script>