ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

34753251

Analogs

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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)	4.42	8.07	-41.89	3	10	1	142	496.503	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.42	8.84	-22.26	2	10	0	144	495.495	8	↓ MOL2 SDF SMILES Flexibase

34753252

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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)	3.60	3.09	-39.54	5	11	1	165	514.518	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.86	-19.86	4	11	0	168	513.51	8	↓ MOL2 SDF SMILES Flexibase

34753253

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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)	3.60	3.05	-39.85	5	11	1	165	514.518	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	3.82	-20.13	4	11	0	168	513.51	8	↓ MOL2 SDF SMILES Flexibase

36143019

Analogs

35857159

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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)	DL
Ref Reference (pH 7)	2.82	5.15	-19.21	2	3	0	57	251.285	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.86	-11.39	2	3	0	62	251.285	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.91	-37.83	1	3	-1	60	250.277	↓ MOL2 SDF SMILES Flexibase

36143038

Analogs

39119532
39119544

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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	4.46	-26.88	3	3	1	59	256.256	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	6.24	-10.9	2	3	0	62	255.248	0	↓ MOL2 SDF SMILES Flexibase

36143043

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	5.59	-25.89	3	3	1	59	286.738	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	7.36	-9.98	2	3	0	62	285.73	0	↓ MOL2 SDF SMILES Flexibase

36143049

Analogs

35857159

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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)	2.45	3.7	-25.94	3	4	1	68	268.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.48	-10.33	2	4	0	71	267.284	1	↓ MOL2 SDF SMILES Flexibase

36143058

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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)	2.45	3.69	-26.09	3	4	1	68	268.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.47	-13.05	2	4	0	71	267.284	1	↓ MOL2 SDF SMILES Flexibase

36143060

Analogs

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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)	2.83	4.62	-25.96	3	4	1	68	282.319	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.4	-12.89	2	4	0	71	281.311	2	↓ MOL2 SDF SMILES Flexibase

36144291

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4200	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	4200	0.28	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)	3.77	4.96	-18.29	1	7	0	89	372.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	4.22	-31.94	2	7	1	86	373.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	5.17	-102.56	3	7	2	87	374.437	3	↓ MOL2 SDF SMILES Flexibase

36144292

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	1800	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)	4.18	6.91	-21.79	1	7	0	89	406.438	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	6.17	-31.37	2	7	1	86	407.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.18	7.13	-105.25	3	7	2	87	408.454	4	↓ MOL2 SDF SMILES Flexibase

12404507

Analogs

13781709

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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	887	0.28	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	371	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	887	0.28	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	173	0.32	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1.5	0.41	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1600	0.27	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	173	0.32	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1.5	0.41	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	14.7	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	2.77	-8.64	1	2	0	25	401.456	1	↓ MOL2 SDF SMILES Flexibase

12404508

Analogs

12404509

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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	916	0.28	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	237	0.31	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	4	0.39	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	916	0.28	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	237	0.31	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	3.6	0.39	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	916	0.28	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	1650	0.27	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	3.6	0.39	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	14.7	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.72	3.76	-8.38	1	2	0	25	401.456	1	↓ MOL2 SDF SMILES Flexibase

12404509

Analogs

12404508

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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	798	0.29	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	180	0.33	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	795	0.29	Functional ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	458	0.31	Functional ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_HUMAN	P10275	Androgen Receptor, Human	798	0.29	Binding ≤ 1μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	180	0.33	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	0.83	0.44	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	798	0.29	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	180	0.33	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	0.83	0.44	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	795	0.29	Functional ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	458	0.31	Functional ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	51	0.35	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)	6.61	1.99	-9.53	1	2	0	25	383.466	1	↓ MOL2 SDF SMILES Flexibase

12404510

Analogs

13781706
13781707
24611286
3831984

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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	2660	0.28	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	299	0.33	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	650	0.31	Functional ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	737	0.31	Functional ≤ 10μM
MCR-1-E	Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.28	Functional ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	299	0.33	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	4.9	0.42	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	2660	0.28	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	299	0.33	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	4.9	0.42	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	650	0.31	Functional ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	737	0.31	Functional ≤ 10μM
MCR_HUMAN	P08235	Mineralocorticoid Receptor, Human	3000	0.28	Functional ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	24.4	0.38	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)	6.47	1.33	-8.54	1	2	0	25	365.476	1	↓ MOL2 SDF SMILES Flexibase

13281646

Analogs

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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)	1.92	4.13	-8.93	1	3	0	46	229.279	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	4.41	-27.05	2	3	1	48	230.287	1	↓ MOL2 SDF SMILES Flexibase

60021162

Analogs

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Popular Name: isopropylBLAH isopropylBLAH

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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)	2.72	6.32	-8.94	0	2	0	24	176.215	1	↓ MOL2 SDF SMILES Flexibase

60021164

Analogs

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Popular Name: BLAH BLAH

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.44	4.18	-9.38	0	2	0	24	134.134	0	↓ MOL2 SDF SMILES Flexibase

13796888

Analogs

36770738

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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	1196	0.29	Binding ≤ 10μM
GCR-1-E	Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	680	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.40	Binding ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	18	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	680	0.30	Binding ≤ 1μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	4.9	0.40	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	1196	0.29	Binding ≤ 10μM
GCR_HUMAN	P04150	Glucocorticoid Receptor, Human	680	0.30	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	4.9	0.40	Binding ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	17	0.38	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)	5.53	12.25	-9.88	1	3	0	42	381.475	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14552
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 14552 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14552&filter.purchasability=annotated

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', {
        "ring.id": "14552"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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