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ZINC Item

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8010029

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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)	1.63	-9.7	-19.74	3	7	0	123	416.908	6	↓ MOL2 SDF SMILES Flexibase

8010070

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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)	0.95	-9.51	-20.29	3	7	0	123	382.463	6	↓ MOL2 SDF SMILES Flexibase

10511029

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10511498
21691873
42193378
47661693

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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)	2.32	-4.05	-15.72	1	4	0	63	335.45	6	↓ MOL2 SDF SMILES Flexibase

10511131

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10511634

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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)	2.37	-4.03	-16.53	1	5	0	72	365.476	7	↓ MOL2 SDF SMILES Flexibase

10511498

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21691873
42193378
47661693
10511029

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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)	0.75	-7.32	-23.27	1	6	0	97	367.448	6	↓ MOL2 SDF SMILES Flexibase

10511512

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8048790

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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)	0.91	-6.59	-23.23	1	6	0	97	385.438	6	↓ MOL2 SDF SMILES Flexibase

10511523

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8023898

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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)	1.20	-6.99	-23.21	1	6	0	97	381.475	6	↓ MOL2 SDF SMILES Flexibase

10511537

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8023700

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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)	1.43	-7.47	-22.83	1	6	0	97	401.893	6	↓ MOL2 SDF SMILES Flexibase

10511634

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10511131

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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)	0.81	-7.29	-24.12	1	7	0	106	397.474	7	↓ MOL2 SDF SMILES Flexibase

10511872

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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)	2.27	-3.79	-14.06	1	4	0	63	335.45	6	↓ MOL2 SDF SMILES Flexibase

10511880

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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)	2.43	-3.05	-13.68	1	4	0	63	353.44	6	↓ MOL2 SDF SMILES Flexibase

10511887

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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)	2.95	-3.94	-13.28	1	4	0	63	369.895	6	↓ MOL2 SDF SMILES Flexibase

10511959

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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)	2.32	-3.77	-14.78	1	5	0	72	365.476	7	↓ MOL2 SDF SMILES Flexibase

10512319

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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)	1.14	-6.49	-19.27	1	6	0	97	367.448	6	↓ MOL2 SDF SMILES Flexibase

10512333

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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)	1.31	-5.75	-19.25	1	6	0	97	385.438	6	↓ MOL2 SDF SMILES Flexibase

10512346

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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	-6.17	-19.14	1	6	0	97	381.475	6	↓ MOL2 SDF SMILES Flexibase

10512354

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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)	1.82	-6.64	-18.82	1	6	0	97	401.893	6	↓ MOL2 SDF SMILES Flexibase

10512435

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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)	1.20	-6.47	-20.13	1	7	0	106	397.474	7	↓ MOL2 SDF SMILES Flexibase

36138738

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4348131

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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)	1.75	6.86	-14.53	1	4	0	63	317.41	5	↓ MOL2 SDF SMILES Flexibase

36138742

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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)	1.83	7.57	-14.27	0	4	0	54	317.41	6	↓ MOL2 SDF SMILES Flexibase

36138745

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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)	2.87	7.14	-13.79	1	4	0	63	331.437	6	↓ MOL2 SDF SMILES Flexibase

36138747

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16031651

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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)	2.15	7.3	-14.16	1	4	0	63	331.437	5	↓ MOL2 SDF SMILES Flexibase

36138750

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14428017

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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)	2.68	8.1	-13.93	1	4	0	63	345.464	7	↓ MOL2 SDF SMILES Flexibase

36138772

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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	3.71	-16.75	1	6	0	82	349.408	7	↓ MOL2 SDF SMILES Flexibase

36138776

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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)	2.73	6.26	-13.04	1	4	0	63	357.353	6	↓ MOL2 SDF SMILES Flexibase

36138779

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Popular Name: methyl methyl

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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)	2.19	6	-14.83	1	6	0	90	347.392	7	↓ MOL2 SDF SMILES Flexibase

36138785

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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)	3.38	6.63	-13.83	1	4	0	63	391.798	6	↓ MOL2 SDF SMILES Flexibase

36138788

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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)	1.98	5.42	-15.54	1	5	0	66	332.425	6	↓ MOL2 SDF SMILES Flexibase

36138808

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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)	2.64	5.77	-12.93	1	4	0	63	368.252	5	↓ MOL2 SDF SMILES Flexibase

36138826

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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)	3.17	6.15	-12.15	1	4	0	63	358.246	5	↓ MOL2 SDF SMILES Flexibase

36138837

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Popular Name: ethyl ethyl

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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)	2.56	6.93	-14.61	1	6	0	90	361.419	8	↓ MOL2 SDF SMILES Flexibase

36138846

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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)	2.11	5.24	-16.36	1	4	0	63	325.336	5	↓ MOL2 SDF SMILES Flexibase

538564

Analogs

897408

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Popular Name: BICALUTAMIDE BICALUTAMIDE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	11	0.38	Binding ≤ 10μM
ANDR-4-E	Androgen Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	670	0.30	Binding ≤ 10μM
PRGR-2-E	Progesterone Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7200	0.25	Binding ≤ 10μM
Q5EM59-1-E	Androgen Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.29	Binding ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	270	0.32	Functional ≤ 10μM
ANDR-3-E	Androgen Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	890	0.29	Functional ≤ 10μM
PRGR-1-E	Progesterone Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1819	0.28	Functional ≤ 10μM
Z80243-1-O	MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other	Other	173	0.33	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	870	0.29	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	1000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q5EM59_BOVIN	Q5EM59	Androgen Receptor, Bovin	940	0.29	Binding ≤ 1μM
ANDR_MOUSE	P19091	Androgen Receptor, Mouse	670	0.30	Binding ≤ 1μM
ANDR_RAT	P15207	Androgen Receptor, Rat	14	0.38	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	117	0.33	Binding ≤ 1μM
Q5EM59_BOVIN	Q5EM59	Androgen Receptor, Bovin	940	0.29	Binding ≤ 10μM
ANDR_MOUSE	P19091	Androgen Receptor, Mouse	670	0.30	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	1300	0.28	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	117	0.33	Binding ≤ 10μM
PRGR_RABIT	P06186	Progesterone Receptor, Rabit	5600	0.25	Binding ≤ 10μM
PRGR_RAT	Q63449	Progesterone Receptor, Rat	7200	0.25	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	140	0.33	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	1000	0.29	Functional ≤ 10μM
Z80243	Z80243	MDA-MB-453 (Breast Adenocarcinoma Cells)	173	0.33	Functional ≤ 10μM
PRGR_HUMAN	P06401	Progesterone Receptor, Human	1819	0.28	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	4.05	-16.95	2	6	0	107	430.379	6	↓ MOL2 SDF SMILES Flexibase

14227456

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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)	2.48	3.75	-15.59	1	6	0	82	367.398	7	↓ MOL2 SDF SMILES Flexibase

14246266

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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)	3.62	6.22	-15.11	1	4	0	63	400.269	5	↓ MOL2 SDF SMILES Flexibase

3402717

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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)	3.10	-2.82	-16.28	1	4	0	63	355.818	5	↓ MOL2 SDF SMILES Flexibase

14582949

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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)	4.09	7.84	-14.78	1	5	0	72	429.46	9	↓ MOL2 SDF SMILES Flexibase

69163620

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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)	2.08	2.66	-15.86	2	5	0	83	339.8	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	3.43	-52.2	1	5	-1	86	338.792	5	↓ MOL2 SDF SMILES Flexibase

69247627

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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)	3.04	7.4	-13.45	1	5	0	66	380.897	6	↓ MOL2 SDF SMILES Flexibase

63714054

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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)	3.23	6.97	-14.9	1	5	0	72	395.908	8	↓ MOL2 SDF SMILES Flexibase

63947595

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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)	1.75	3.19	-23.39	3	6	0	106	380.853	6	↓ MOL2 SDF SMILES Flexibase

65521474

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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)	2.98	5.34	-16.79	1	5	0	72	353.827	6	↓ MOL2 SDF SMILES Flexibase

65521476

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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)	2.47	4.88	-17.84	1	5	0	72	337.372	6	↓ MOL2 SDF SMILES Flexibase

65521653

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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)	2.96	5.45	-14.26	1	5	0	72	353.827	6	↓ MOL2 SDF SMILES Flexibase

65523043

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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)	2.96	6.2	-15.65	1	4	0	63	337.828	5	↓ MOL2 SDF SMILES Flexibase

65523315

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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)	2.94	6.31	-12.97	1	4	0	63	337.828	5	↓ MOL2 SDF SMILES Flexibase

65523740

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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)	2.47	5.74	-14.91	1	4	0	63	321.373	5	↓ MOL2 SDF SMILES Flexibase

65524186

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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)	2.97	5.61	-14.79	1	5	0	72	367.854	6	↓ MOL2 SDF SMILES Flexibase

55616951

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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)	3.37	6.55	-13.36	1	5	0	72	381.881	7	↓ MOL2 SDF SMILES Flexibase

49510042

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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)	0.79	2.49	-22.23	3	6	0	106	346.408	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5840
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 = 5840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=5840&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": "5840"        

    });
</script>

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