ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-1-E	Androgen Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.53	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
GPER-1-E	G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.51	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Functional ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.58	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	50	0.51	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.56	Functional ≤ 10μM
GPER-1-E	G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	3000	0.39	ADME/T ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1	0.63	Functional ≤ 10μM
Z80226-1-O	MCF7-2A (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	0	0.00	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	1	0.63	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)	3.43	4.8	-5.19	2	2	0	40	272.388	0	↓ MOL2 SDF SMILES Flexibase

1290

Analogs

56544

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	9	0.56	Binding ≤ 10μM
ERR3-1-E	Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic	Eukaryotes	630	0.43	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	460	0.44	ADME/T ≤ 10μM
Z80005-2-O	3T3 (Fibroblast Cells) (cluster #2 Of 2), Other	Other	2500	0.39	Functional ≤ 10μM
Z80030-2-O	ANN-1 (cluster #2 Of 2), Other	Other	3000	0.39	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5000	0.37	Functional ≤ 10μM
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 3), Other	Other	2800	0.39	ADME/T ≤ 10μM
Z80092-2-O	CHO-K1 (Ovarian Cells) (cluster #2 Of 3), Other	Other	8500	0.35	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	6.1	-5.38	2	2	0	40	268.356	4	↓ MOL2 SDF SMILES Flexibase

3812923

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Amsacrine Amsacrine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	210	0.33	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	9940	0.25	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.31	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.38	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	6400	0.26	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.26	ADME/T ≤ 10μM
Z103205-3-O	A431 (cluster #3 Of 4), Other	Other	5890	0.26	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	600	0.31	Functional ≤ 10μM
Z50460-4-O	Leishmania Major (cluster #4 Of 4), Other	Other	1500	0.29	Functional ≤ 10μM
Z80064-8-O	CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other	Other	139	0.34	Functional ≤ 10μM
Z80084-1-O	CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	520	0.31	Functional ≤ 10μM
Z80085-1-O	CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other	Other	1910	0.29	Functional ≤ 10μM
Z80089-1-O	CHO-AA8 (cluster #1 Of 2), Other	Other	1	0.45	Functional ≤ 10μM
Z80115-1-O	DC3F (cluster #1 Of 1), Other	Other	4	0.42	Functional ≤ 10μM
Z80117-2-O	DC3F/AD-II (cluster #2 Of 2), Other	Other	47	0.37	Functional ≤ 10μM
Z80152-1-O	HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other	Other	120	0.35	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	6	0.41	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	559	0.31	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	23	0.38	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.37	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	75	0.36	Functional ≤ 10μM
Z80227-2-O	MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other	Other	1165	0.30	Functional ≤ 10μM
Z80244-7-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other	Other	490	0.32	Functional ≤ 10μM
Z80322-1-O	NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other	Other	150	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	890	0.30	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	60	0.36	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	240	0.33	Functional ≤ 10μM
Z80608-4-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other	Other	180	0.34	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	4310	0.27	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3520	0.27	Functional ≤ 10μM
Z80712-7-O	T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other	Other	220	0.33	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	1485	0.29	Functional ≤ 10μM
Z80846-2-O	F460pv8/eto Cell Line (cluster #2 Of 2), Other	Other	40	0.37	Functional ≤ 10μM
Z80889-2-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other	Other	210	0.33	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	700	0.31	Functional ≤ 10μM
Z81024-8-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other	Other	60	0.36	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	100	0.35	Functional ≤ 10μM
Z81072-6-O	Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other	Other	80	0.35	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81164-1-O	LL Cell Line (cluster #1 Of 2), Other	Other	12	0.40	Functional ≤ 10μM
Z81167-1-O	LLTC Cell Line (cluster #1 Of 1), Other	Other	12	0.40	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	901	0.30	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	9500	0.25	Functional ≤ 10μM
Z81252-10-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other	Other	140	0.34	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1010	0.30	Functional ≤ 10μM
Z81284-2-O	NCI-H647 (cluster #2 Of 2), Other	Other	70	0.36	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)	4.91	6.33	-44.52	2	6	0	84	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.83	-16.62	2	6	0	80	393.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	5.94	-47.33	1	6	-1	82	392.46	5	↓ MOL2 SDF SMILES Flexibase

18825330

Analogs

2149675

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Popular Name: Genistein Genistein

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5000	0.37	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.35	Binding ≤ 10μM
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.35	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2210	0.40	Binding ≤ 10μM
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	2600	0.39	Binding ≤ 10μM
ERR1-1-E	Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
ERR2-1-E	Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	0.45	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	990	0.42	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	990	0.42	Binding ≤ 10μM
MGA-3-E	Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic	Eukaryotes	2610	0.39	Binding ≤ 10μM
Q965D7-2-E	Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	950	0.42	Functional ≤ 10μM
ESR2-2-E	Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	956	0.42	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.45	ADME/T ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4200	0.38	Functional ≤ 10μM
Z80030-1-O	ANN-1 (cluster #1 Of 2), Other	Other	8000	0.36	Functional ≤ 10μM
Z80037-1-O	Balb/MK (cluster #1 Of 1), Other	Other	9100	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	1000	0.42	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	510	0.44	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	956	0.42	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)	2.27	1.08	-13.3	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase

19228902

Analogs

1705061

Draw Identity 99% 90% 80% 70%

Popular Name: Perphenazine Perphenazine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	23	0.40	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	740	0.32	ADME/T ≤ 10μM
PDR5-1-F	Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal	Fungi	1400	0.30	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.28	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	5000	0.27	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)	4.29	8.29	-46.51	2	4	1	33	404.987	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	6.05	-7.56	1	4	0	32	403.979	6	↓ MOL2 SDF SMILES Flexibase

1677

Analogs

3063275

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Popular Name: Menadione Menadione

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-1-E	Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1100	0.64	Binding ≤ 10μM
MPIP2-1-E	Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic	Eukaryotes	3380	0.59	Binding ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	190	0.72	ADME/T ≤ 10μM
Z80800-2-O	MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #2 Of 2), Other	Other	6200	0.56	Functional ≤ 10μM
Z81034-3-O	A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other	Other	2600	0.60	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	3700	0.58	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)	2.04	5.73	-6.36	0	2	0	34	172.183	0	↓ MOL2 SDF SMILES Flexibase

3812897

Analogs

3977992
3977993
3977994
5275870
11592748

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	570	0.40	ADME/T ≤ 10μM
CP2B6-2-E	Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.38	ADME/T ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.35	ADME/T ≤ 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)	3.66	5.85	-5.9	2	2	0	40	296.41	0	↓ MOL2 SDF SMILES Flexibase

44027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorpromazine Chlorpromazine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	372	0.43	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	52	0.49	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	27	0.50	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	27	0.50	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
ADCY3-2-E	Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
ADCY4-2-E	Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
ADCY5-2-E	Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
ADCY6-2-E	Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
CALM-2-E	Calmodulin (cluster #2 Of 2), Eukaryotic	Eukaryotes	7260	0.34	Binding ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	118	0.46	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	34	0.50	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.54	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
KCNH2-2-E	HERG (cluster #2 Of 5), Eukaryotic	Eukaryotes	5830	0.35	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMD3A-5-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMD3B-5-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMDE1-5-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMDE4-5-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
NMDZ1-6-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.47	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.36	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.36	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.36	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.36	Binding ≤ 10μM
TRPV1-2-E	Vanilloid Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1300	0.39	Binding ≤ 10μM
TYTR-1-E	Trypanothione Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5800	0.35	Binding ≤ 10μM
ADCY2-1-E	Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
ADCY3-1-E	Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
ADCY4-1-E	Adenylate Cyclase Type IV (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
ADCY5-1-E	Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
ADCY6-1-E	Adenylate Cyclase Type VI (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
D4A3N4-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	1470	0.39	Functional ≤ 10μM
Q8CFM9-1-E	Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.39	Functional ≤ 10μM
TRPV1-1-E	Vanilloid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	520	0.42	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	570	0.42	ADME/T ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.34	ADME/T ≤ 10μM
DRD2-14-E	Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic	Eukaryotes	10	0.53	Binding ≤ 10μM
PDR5-1-F	Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal	Fungi	4500	0.36	Binding ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 7), Other	Other	1300	0.39	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	61	0.48	Binding ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	6	0.55	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	51	0.49	Binding ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	7600	0.34	Functional ≤ 10μM
Z102380-3-O	Ileum (cluster #3 Of 3), Other	Other	180	0.45	Functional ≤ 10μM
Z50425-2-O	Plasmodium Falciparum (cluster #2 Of 22), Other	Other	3981	0.36	Functional ≤ 10μM
Z50597-9-O	Rattus Norvegicus (cluster #9 Of 12), Other	Other	180	0.45	Functional ≤ 10μM
Z50636-3-O	Sindbis Virus (cluster #3 Of 3), Other	Other	8200	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)	5.03	11.52	-43.38	1	2	1	9	319.881	4	↓ MOL2 SDF SMILES Flexibase

3830246

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	0.30	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)	6.56	11.66	-76.98	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

3830247

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	0.30	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)	6.56	11.53	-77.73	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

538275

Analogs

602228
34537110

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2B-4-E	Serotonin 2b (5-HT2b) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	69	0.29	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	7	0.34	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.33	Binding ≤ 10μM
PLD1-1-E	Phospholipase D1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8500	0.21	Binding ≤ 10μM
PLD2-1-E	Phospholipase D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.23	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.35	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.34	Functional ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.25	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	9900	0.21	ADME/T ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	66	0.30	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	10000	0.21	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	2000	0.23	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5	0.34	Functional ≤ 10μM
Z80561-1-O	U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other	Other	3	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	4	0.35	Functional ≤ 10μM
Z81068-1-O	Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other	Other	23	0.31	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)	6.22	10.88	-44.71	3	5	1	71	474.602	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.22	8.67	-11.05	2	5	0	70	473.594	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ADO_HUMAN
anotation.type = A10
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 'ADO\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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