ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.76	9.75	-45.29	1	5	1	65	218.236	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	9.24	-12.89	0	5	0	64	217.228	4	↓ MOL2 SDF SMILES Flexibase

3872070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chrysin Chrysin

Find On: PubMed — Wikipedia — Google

Vendors

And 45 More

Activity (Go SEA)

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

5161777

Analogs

5162286
13404237

Draw Identity 99% 90% 80% 70%

Popular Name: DNC010991 DNC010991

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	7470	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)	2.62	-1.95	-5.17	4	2	0	52	210.28	2	↓ MOL2 SDF SMILES Flexibase

4385852

Analogs

37054127

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	172	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)	2.16	6.88	-14.98	1	5	0	64	307.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	7.4	-42.47	2	5	1	65	308.427	6	↓ MOL2 SDF SMILES Flexibase

4937432

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	64	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	4.78	-14.62	1	6	0	73	364.254	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.28	-42.82	2	6	1	74	365.262	7	↓ MOL2 SDF SMILES Flexibase

1027711

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 30 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7170	0.48	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	130	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)	1.55	8.43	-13.79	0	5	0	64	203.201	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	8.94	-46.96	1	5	1	65	204.209	3	↓ MOL2 SDF SMILES Flexibase

941

Analogs

44699428
44699430

Draw Identity 99% 90% 80% 70%

Popular Name: ANASTROZOLE ANASTROZOLE

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	600	0.40	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	11.46	-17.13	0	5	0	78	293.374	4	↓ MOL2 SDF SMILES Flexibase

169811

Analogs

39378571

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 43 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	709	0.72	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	456	0.74	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.80	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)	1.59	7.76	-7.27	0	2	0	18	158.204	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	8.27	-32.69	1	2	1	19	159.212	2	↓ MOL2 SDF SMILES Flexibase

3778874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Letrozole Letrozole

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.52	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)	2.15	10.78	-13.32	0	5	0	78	285.31	3	↓ MOL2 SDF SMILES Flexibase

1794259

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK079939
eMolecules
- 1274518
Alinda
- IBS-L0137351
Asinex
- BAS00782664
ChemDiv
- 4130-1055

And 12 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.40	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	8.8	-50.17	2	7	1	94	289.315	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	8.29	-19.7	1	7	0	93	288.307	6	↓ MOL2 SDF SMILES Flexibase

4386695

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2500	0.31	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)	1.21	6.82	-48.14	2	7	1	86	363.463	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	6.31	-20.85	1	7	0	84	362.455	9	↓ MOL2 SDF SMILES Flexibase

19595447

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC010995 DNC010995

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	190	0.55	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)	1.10	8.43	-18.59	0	6	0	81	231.211	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	8.91	-48.84	1	6	1	82	232.219	4	↓ MOL2 SDF SMILES Flexibase

4912840

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	119	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)	0.47	4.01	-16.73	1	7	0	82	323.374	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.47	4.53	-43.67	2	7	1	84	324.382	6	↓ MOL2 SDF SMILES Flexibase

19402706

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- SYN19577078

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3100	0.27	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)	1.39	10.63	-17.18	1	7	0	86	390.491	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	11.11	-44.18	2	7	1	87	391.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.39	11.46	-83.95	3	7	2	88	392.507	7	↓ MOL2 SDF SMILES Flexibase

19350021

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- SYN19990642
Ambinter
- Amb13914739

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	248	0.40	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	9.71	-38.9	2	5	1	57	312.324	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	9.23	-15.59	1	5	0	56	311.316	5	↓ MOL2 SDF SMILES Flexibase

19458660

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3100	0.30	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)	2.31	10.19	-17.82	1	6	0	69	354.385	6	↓ MOL2 SDF SMILES Flexibase

19458662

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3100	0.30	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)	2.31	9.57	-12.16	1	6	0	69	354.385	6	↓ MOL2 SDF SMILES Flexibase

4908566

Analogs

31903919

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK785831
eMolecules
- 6844364
Asinex
- BAS11404029
BioBlocks
- A4126/0175942
Chemical Block
- A4126/0175942

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	761	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.5	-16.11	1	6	0	73	359.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	8.01	-42.88	2	6	1	74	360.459	8	↓ MOL2 SDF SMILES Flexibase

4911515

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	62	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	4.9	-15.84	1	6	0	73	309.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	5.41	-43.1	2	6	1	74	310.399	7	↓ MOL2 SDF SMILES Flexibase

4937453

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

eMolecules
- 3616201
Asinex
- BAS12914683
Innovapharm
- STT-00195333
Life Chemicals
- F3179-0423
Mcule
- MCULE-9534575850

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	440	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	6.85	-15.4	1	6	0	73	351.472	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	7.36	-42.7	2	6	1	74	352.48	8	↓ MOL2 SDF SMILES Flexibase

4999590

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	100	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	4.23	-16.74	1	6	0	73	313.354	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	4.74	-43.94	2	6	1	74	314.362	7	↓ MOL2 SDF SMILES Flexibase

19333356

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ambinter
- Amb13904892

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	35	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	8.48	-15.48	0	5	0	47	303.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	8.96	-41.47	1	5	1	49	304.345	4	↓ MOL2 SDF SMILES Flexibase

19333360

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Ambinter
- Amb13904892

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	35	0.47	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.15	8.48	-15.44	0	5	0	47	303.337	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	8.96	-41.46	1	5	1	49	304.345	4	↓ MOL2 SDF SMILES Flexibase

5177719

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	150	0.68	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)	0.81	7.97	-11.94	0	4	0	55	184.202	2	↓ MOL2 SDF SMILES Flexibase

225446

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	4110	0.63	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)	1.05	7.58	-8.45	0	3	0	31	159.192	2	↓ MOL2 SDF SMILES Flexibase

15773472

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	1100	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	10.03	-5.94	0	3	0	31	235.29	3	↓ MOL2 SDF SMILES Flexibase

9471328

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	9770	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)	3.12	2.14	-11.75	0	3	0	30	235.29	3	↓ MOL2 SDF SMILES Flexibase

13674480

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005726 DNC005726

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1317	0.55	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	39	0.69	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2821	0.52	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)	2.66	9.14	-7.41	0	2	0	18	194.237	1	↓ MOL2 SDF SMILES Flexibase

3791538

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vorozole Vorozole

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	44	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)	2.71	1.53	-11.69	0	6	0	61	324.775	3	↓ MOL2 SDF SMILES Flexibase

4645069

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007300 DNC007300

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2850	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)	3.11	1.67	-7.16	0	2	0	17	232.286	1	↓ MOL2 SDF SMILES Flexibase

10809542

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Mcule Make-on-demand
- MCULE-1425746917

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	280	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.63	2.83	-18.07	0	5	0	57	256.261	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.11	-51.19	1	5	1	58	257.269	3	↓ MOL2 SDF SMILES Flexibase

57674

Analogs

6093398
6582528
39119560

Draw Identity 99% 90% 80% 70%

Popular Name: Flavone Flavone

Find On: PubMed — Wikipedia — Google

Vendors

And 36 More

Activity (Go SEA)

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	3280	0.45	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	3450	0.45	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3450	0.45	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.67	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA5-6-E	GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB1-1-E	GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB2-1-E	GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRB3-1-E	GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRD-1-E	GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRE-1-E	GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG1-5-E	GABA Receptor Gamma-1 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG2-1-E	GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRG3-4-E	GABA Receptor Gamma-3 Subunit (cluster #4 Of 7), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRP-1-E	GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
GBRT-4-E	GABA Receptor Theta Subunit (cluster #4 Of 5), Eukaryotic	Eukaryotes	17	0.64	Binding ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	5900	0.43	Functional ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	4200	0.44	Binding ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	2	0.72	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	500	0.52	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)	3.74	8.29	-10.1	0	2	0	30	222.243	1	↓ MOL2 SDF SMILES Flexibase

5934541

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 17 More

Activity (Go SEA)

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	3030	0.43	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2680	0.43	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	120	0.54	Binding ≤ 10μM
AOFB-4-E	Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic	Eukaryotes	120	0.54	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	31	0.58	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5250	0.41	Binding ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.51	ADME/T ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	4200	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	5.46	-9.75	1	3	0	50	238.242	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	5.51	-42.73	0	3	-1	53	237.234	1	↓ MOL2 SDF SMILES Flexibase

3871576

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Apigenin Apigenin

Find On: PubMed — Wikipedia — Google

Vendors

And 48 More

Activity (Go SEA)

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	3000	0.39	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	7580	0.36	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5900	0.37	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6670	0.36	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
BGLR-1-E	Beta-glucuronidase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	0.39	Binding ≤ 10μM
CCNB1-1-E	G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB2-1-E	G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CCNB3-1-E	G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK1-1-E	Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.38	Binding ≤ 10μM
CDK6-1-E	Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	900	0.42	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.53	Binding ≤ 10μM
CSK21-2-E	Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	800	0.43	Binding ≤ 10μM
CSK2B-3-E	Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic	Eukaryotes	4290	0.38	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.43	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
ESR2-4-E	Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic	Eukaryotes	660	0.43	Binding ≤ 10μM
GBRA1-1-E	GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA2-1-E	GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA3-1-E	GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA4-1-E	GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA5-1-E	GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GBRA6-6-E	GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic	Eukaryotes	3020	0.39	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	1400	0.41	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1130	0.42	Binding ≤ 10μM
P90584-1-E	Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.36	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	8000	0.36	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	700	0.43	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5200	0.37	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	427	0.45	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	795	0.43	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	64	0.50	ADME/T ≤ 10μM
Z104294-2-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other	Other	1600	0.41	Binding ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	770	0.43	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3400	0.38	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	9000	0.35	Functional ≤ 10μM
Z50652-3-O	Influenza A Virus (cluster #3 Of 4), Other	Other	4740	0.37	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	7700	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)	2.46	1.12	-12.82	3	5	0	91	270.24	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	1.4	-45.92	2	5	-1	94	269.232	1	↓ MOL2 SDF SMILES Flexibase

38933

Analogs

57645
1131654
6582528
39119560

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

Activity (Go SEA)

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	786	0.41	Binding ≤ 10μM
AA2AR-3-E	Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1320	0.39	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	70	0.48	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4980	0.35	Binding ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.48	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.55	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.55	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)	4.90	10.59	-10.57	0	2	0	30	272.303	1	↓ MOL2 SDF SMILES Flexibase

1851916

Analogs

6398

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.66	Binding ≤ 10μM
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.61	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	171	0.56	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	52	0.60	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	680	0.51	Binding ≤ 10μM
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.49	Functional ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.51	Functional ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.62	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	600	0.51	Functional ≤ 10μM
Z50740-1-O	Cricetinae Gen. Sp. (cluster #1 Of 2), Other	Other	0	0.00	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)	2.15	9.77	-36.47	1	3	1	43	224.287	1	↓ MOL2 SDF SMILES Flexibase

57658

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	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)	2.76	2.62	-10.91	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase

3871176

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 1 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	3980	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	9	0.59	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)	2.75	3.4	-11.64	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	3.74	-41.53	1	4	-1	73	253.233	1	↓ MOL2 SDF SMILES Flexibase

4984210

Analogs

31992538
31992540

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	125	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)	3.17	2.4	-6.24	0	2	0	17	234.302	3	↓ MOL2 SDF SMILES Flexibase

1019761

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 15 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-2-E	Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	372	0.64	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	372	0.64	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7670	0.51	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	7	0.82	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)	1.34	8.15	-11.78	0	3	0	42	183.214	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	8.67	-42.54	1	3	1	43	184.222	2	↓ MOL2 SDF SMILES Flexibase

5588657

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	494	0.68	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	331	0.70	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	880	0.65	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)	1.75	7.83	-8.98	0	2	0	18	176.194	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.34	-37.49	1	2	1	19	177.202	2	↓ MOL2 SDF SMILES Flexibase

5425356

Analogs

11687637

Draw Identity 99% 90% 80% 70%

Popular Name: R-75251 R-75251

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CP26A-1-E	Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	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)	3.29	11.77	-45.2	2	4	1	48	309.78	3	↓ MOL2 SDF SMILES Flexibase

11687637

Analogs

5425356

Draw Identity 99% 90% 80% 70%

Popular Name: R-75251 R-75251

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
CP26A-1-E	Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	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)	3.29	11.75	-42.76	2	4	1	48	309.78	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.8	-13.36	1	4	0	47	308.772	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	12.23	-90.04	3	4	2	49	310.788	3	↓ MOL2 SDF SMILES Flexibase

161401

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.74	Binding ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.79	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4940	0.57	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	70	0.77	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)	2.27	1.67	-8.25	0	2	0	18	192.649	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	1.95	-36.48	1	2	1	19	193.657	2	↓ MOL2 SDF SMILES Flexibase

5479093

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008682 DNC008682

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 368272

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	6.15	-47.22	2	7	1	76	339.327	3	↓ MOL2 SDF SMILES Flexibase

6398

Analogs

1851916

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.66	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.74	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3	0.70	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	52	0.60	Binding ≤ 10μM
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.49	Functional ≤ 10μM
C11B2-1-E	Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.51	Functional ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.62	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	600	0.51	Functional ≤ 10μM
Z50740-1-O	Cricetinae Gen. Sp. (cluster #1 Of 2), Other	Other	0	0.00	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)	2.15	2.5	-9.93	0	3	0	41	223.279	1	↓ MOL2 SDF SMILES Flexibase

1423886

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4100	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	1.93	-11.04	0	4	0	40	233.267	2	↓ MOL2 SDF SMILES Flexibase

1583041

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008686 DNC008686

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 356483

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	3100	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)	2.44	2.64	-9.75	0	5	0	53	255.277	4	↓ MOL2 SDF SMILES Flexibase

4366490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008687 DNC008687

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 12999

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	76	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.31	-0.97	-9.5	1	4	0	47	335.794	3	↓ MOL2 SDF SMILES Flexibase

13218735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008690 DNC008690

Find On: PubMed — Wikipedia — Google

Vendors

NCI Plated 2007
- 683634

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	48	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)	4.51	7.65	-9.63	2	4	0	62	347.805	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	8.27	-34.15	3	4	1	63	348.813	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	8.08	-47.14	3	4	1	63	348.813	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CP19A-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CP19A-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CP19A-3-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "CP19A-3-E",        
        "target.type": "B10"        

    });
</script>