ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

1482197

Analogs

32005573
32005575
32005578
32005580
32005583

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And 39 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	33	1.05	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	35	1.04	Binding ≤ 10μM
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.80	Binding ≤ 10μM
5HT2C-1-E	5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic	Eukaryotes	2697	0.78	Functional ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6960	0.72	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5950	0.73	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10000	0.70	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)	1.43	3.92	-43.11	3	1	1	28	134.202	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	3.59	-2.63	2	1	0	26	133.194	1	↓ MOL2 SDF SMILES Flexibase

58574792

Analogs

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Vendors

Chembo Pharma
- KB-74954

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	3.06	9.92	-62.93	5	6	1	95	444.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	9.6	-20.05	4	6	0	93	443.547	10	↓ MOL2 SDF SMILES Flexibase

29046297

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
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	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)	2.23	4.52	-48.54	3	1	1	28	213.098	1	↓ MOL2 SDF SMILES Flexibase

32012642

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
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8900	0.64	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)	2.21	4.51	-47.4	3	1	1	28	213.098	1	↓ MOL2 SDF SMILES Flexibase

29046428

Analogs

6116415

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	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)	2.58	6.02	-49.27	3	1	1	28	184.262	1	↓ MOL2 SDF SMILES Flexibase

37381539

Analogs

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	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)	2.58	6.19	-42.17	3	1	1	28	184.262	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.91	-3.46	2	1	0	26	183.254	1	↓ MOL2 SDF SMILES Flexibase

37381542

Analogs

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	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)	2.58	6.03	-47.01	3	1	1	28	184.262	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.71	-3.86	2	1	0	26	183.254	1	↓ MOL2 SDF SMILES Flexibase

37381544

Analogs

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	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)	2.58	6.19	-42.16	3	1	1	28	184.262	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.89	-4.66	2	1	0	26	183.254	1	↓ MOL2 SDF SMILES Flexibase

44677165

Analogs

44677167

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	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)	1.77	6.27	-40.98	3	3	1	46	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.96	-8.72	2	3	0	41	230.311	5	↓ MOL2 SDF SMILES Flexibase

44677166

Analogs

44677167

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	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)	1.77	5.96	-42.59	3	3	1	46	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.67	-7.94	2	3	0	41	230.311	5	↓ MOL2 SDF SMILES Flexibase

44677167

Analogs

44677168
44677169
44677170
44677171
44677172

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	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)	1.77	5.96	-42.56	3	3	1	46	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.67	-8.36	2	3	0	41	230.311	5	↓ MOL2 SDF SMILES Flexibase

44677168

Analogs

44677167

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	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)	1.77	6.27	-40.99	3	3	1	46	231.319	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	5.13	-9.32	2	3	0	41	230.311	5	↓ MOL2 SDF SMILES Flexibase

37381509

Analogs

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Vendors

Enamine BB Make on Demand
- BBV-27286936
- BBV-37185825

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	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)	3.22	7.33	-45.89	3	1	1	28	210.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.01	-4.11	2	1	0	26	209.292	2	↓ MOL2 SDF SMILES Flexibase

69476340

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	3.04	10.08	-59.05	5	6	1	95	444.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.79	-19.76	4	6	0	93	443.547	10	↓ MOL2 SDF SMILES Flexibase

69476342

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	3.04	9.92	-59.39	5	6	1	95	444.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.59	-20.43	4	6	0	93	443.547	10	↓ MOL2 SDF SMILES Flexibase

69476344

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	3.04	9.92	-60.61	5	6	1	95	444.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.6	-21.23	4	6	0	93	443.547	10	↓ MOL2 SDF SMILES Flexibase

69476347

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	3.04	10.08	-56.95	5	6	1	95	444.555	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	9.78	-21.4	4	6	0	93	443.547	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = KDM1A_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 'KDM1A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=KDM1A_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": "KDM1A_HUMAN"        

    });
</script>