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)	2.79	3.83	-16.89	3	10	0	134	462.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	4.13	-71.25	4	10	1	136	463.47	6	↓ MOL2 SDF SMILES Flexibase

8855022

Analogs

8855023

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Popular Name: 4-amino-9-benzo[1,3]dioxol-5-yl-2-(4-ethoxy-3,5-dimethoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona- 4-amino-9-benzo[1,3]dioxol-5-yl-…

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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)	2.79	3.89	-16.71	3	10	0	134	462.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	4.15	-69.92	4	10	1	136	463.47	6	↓ MOL2 SDF SMILES Flexibase

759061

Analogs

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Popular Name: (4S)-6-amino-4-(3,4-difluorophenyl)-3-(4-pyridyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-4-(3,4-difluorophen…

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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)	1.86	3.48	-11.82	3	6	0	101	351.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	3.75	-63.29	4	6	1	102	352.324	2	↓ MOL2 SDF SMILES Flexibase

759062

Analogs

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Popular Name: (4R)-6-amino-4-(3,4-difluorophenyl)-3-(4-pyridyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-4-(3,4-difluorophen…

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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)	1.86	3.53	-11.65	3	6	0	101	351.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	3.74	-67.03	4	6	1	102	352.324	2	↓ MOL2 SDF SMILES Flexibase

1068777

Analogs

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Popular Name: (4S)-6-amino-3-(4-ethoxy-3-methoxy-phenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-ca (4S)-6-amino-3-(4-ethoxy-3-metho…

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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)	2.44	2.36	-13.08	4	8	0	126	404.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	2.69	-63.05	5	8	1	128	405.434	5	↓ MOL2 SDF SMILES Flexibase

1068780

Analogs

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Popular Name: (4R)-6-amino-3-(4-ethoxy-3-methoxy-phenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-ca (4R)-6-amino-3-(4-ethoxy-3-metho…

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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)	2.44	2.43	-13.29	4	8	0	126	404.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	2.68	-63.18	5	8	1	128	405.434	5	↓ MOL2 SDF SMILES Flexibase

4168824

Analogs

4168823

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Popular Name: 6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(4-ethoxy-3-methoxyphe…

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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)	3.03	5.12	-11.82	3	7	0	106	406.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	5.59	-61.84	4	7	1	108	407.425	5	↓ MOL2 SDF SMILES Flexibase

4168823

Analogs

4168824

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Popular Name: 6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(2-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-3-(4-ethoxy-3-methoxyphe…

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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)	3.03	5.28	-12.1	3	7	0	106	406.417	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	5.58	-61.84	4	7	1	108	407.425	5	↓ MOL2 SDF SMILES Flexibase

4003951

Analogs

4167660
4167662
8855024
8855025
4003950

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Popular Name: 4-amino-2-benzo[1,3]dioxol-5-yl-9-(4-ethoxy-3-methoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6, 4-amino-2-benzo[1,3]dioxol-5-yl-…

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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)	2.81	3.87	-14.57	3	9	0	125	432.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	4.16	-66.97	4	9	1	126	433.444	5	↓ MOL2 SDF SMILES Flexibase

4003950

Analogs

4003951
4167660
4167662
8855024
8855025

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-benzo[1,3]dioxol-5-yl-9-(4-ethoxy-3-methoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6, 4-amino-2-benzo[1,3]dioxol-5-yl-…

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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)	2.81	3.95	-14.51	3	9	0	125	432.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	3.69	-57.03	4	9	1	126	433.444	5	↓ MOL2 SDF SMILES Flexibase

718595

Analogs

718596

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitr (4S)-6-amino-4-(2,5-dimethoxyphe…

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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	3.96	-10.03	3	7	0	106	392.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	4.21	-56.11	4	7	1	108	393.398	4	↓ MOL2 SDF SMILES Flexibase

718596

Analogs

718595

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitr (4R)-6-amino-4-(2,5-dimethoxyphe…

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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	3.89	-10.06	3	7	0	106	392.39	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	4.17	-55.98	4	7	1	108	393.398	4	↓ MOL2 SDF SMILES Flexibase

8565981

Analogs

8566752
8566760
8565975

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Popular Name: 4-amino-9-(2-thienyl)-2-(3,4,5-trimethoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-ca 4-amino-9-(2-thienyl)-2-(3,4,5-t…

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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)	2.31	3.47	-13.9	3	8	0	115	410.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	3.76	-64.04	4	8	1	117	411.463	5	↓ MOL2 SDF SMILES Flexibase

8565975

Analogs

8565981
8566752
8566760
4171073

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-9-(2-thienyl)-2-(3,4,5-trimethoxyphenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-ca 4-amino-9-(2-thienyl)-2-(3,4,5-t…

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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)	2.31	3.07	-13.31	3	8	0	115	410.455	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	3.35	-62.65	4	8	1	117	411.463	5	↓ MOL2 SDF SMILES Flexibase

2190729

Analogs

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Popular Name: (2R)-3,3,3-trifluoro-2-(m-toluoylamino)-2-[4-(trifluoromethoxy)anilino]propionic-acid-methyl-ester (2R)-3,3,3-trifluoro-2-(m-toluoy…

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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)	4.84	8.58	-9.18	2	6	0	77	450.335	9	↓ MOL2 SDF SMILES Flexibase

2190728

Analogs

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Popular Name: (2S)-3,3,3-trifluoro-2-(m-toluoylamino)-2-[4-(trifluoromethoxy)anilino]propionic-acid-methyl-ester (2S)-3,3,3-trifluoro-2-(m-toluoy…

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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)	4.84	8.47	-11.75	2	6	0	77	450.335	9	↓ MOL2 SDF SMILES Flexibase

90510

Analogs

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Popular Name: 5,7-dimethyl-2-(trichloromethyl)chromone 5,7-dimethyl-2-(trichloromethyl)…

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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)	4.68	1.74	-4.99	0	2	0	30	291.561	1	↓ MOL2 SDF SMILES Flexibase

718866

Analogs

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Popular Name: [4-[4-[chloro(difluoro)methoxy]anilino]-6-methoxy-s-triazin-2-yl]-cyclopropyl-amine [4-[4-[chloro(difluoro)methoxy]a…

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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)	5.04	-2.82	-6.31	2	7	0	81	357.748	7	↓ MOL2 SDF SMILES Flexibase

718865

Analogs

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Popular Name: [4-[chloro(difluoro)methoxy]phenyl]-(4-methoxy-6-piperidino-s-triazin-2-yl)amine [4-[chloro(difluoro)methoxy]phen…

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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)	5.95	-3.12	-6.89	1	7	0	72	385.802	6	↓ MOL2 SDF SMILES Flexibase

3616721

Analogs

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Popular Name: [4-[chloro(difluoro)methoxy]phenyl]-(4-methoxy-6-morpholino-s-triazin-2-yl)amine [4-[chloro(difluoro)methoxy]phen…

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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)	4.88	-4.28	-7.86	1	8	0	81	387.774	6	↓ MOL2 SDF SMILES Flexibase

19847946

Analogs

19847944

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Popular Name: 4-chloro-2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol 4-chloro-2-[(1S)-6,7-diethoxy-1,…

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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)	4.24	6.18	-10	2	4	0	51	347.842	5	↓ MOL2 SDF SMILES Flexibase

19847944

Analogs

19847946
90046
90049
19831622

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Popular Name: 4-chloro-2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol 4-chloro-2-[(1R)-6,7-diethoxy-1,…

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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)	4.24	5.7	-11.77	2	4	0	51	347.842	5	↓ MOL2 SDF SMILES Flexibase

20478025

Analogs

8955326
8955328

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Popular Name: 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline 1-(2-bromo-4,5-dimethoxyphenyl)-…

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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)	4.03	8.6	-10.22	1	5	0	49	436.346	7	↓ MOL2 SDF SMILES Flexibase

20478023

Analogs

8955326
8955328

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4,5-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline 1-(2-bromo-4,5-dimethoxyphenyl)-…

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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)	4.03	7.47	-10.63	1	5	0	49	436.346	7	↓ MOL2 SDF SMILES Flexibase

1068459

Analogs

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Popular Name: 4-[[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl]amino]benzoic-acid-ethyl-ester 4-[[2-[(5-methyl-[1,2,4]triazino…

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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)	3.86	-0.21	-17.35	1	8	0	99	421.482	7	↓ MOL2 SDF SMILES Flexibase

3616710

Analogs

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Popular Name: N'-[2-hydroxy-2,2-bis(p-tolyl)acetyl]-N-[(1R)-1-(p-tolyl)propyl]benzohydrazide N'-[2-hydroxy-2,2-bis(p-tolyl)ac…

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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)	6.26	15.09	-13.62	2	5	0	70	506.646	8	↓ MOL2 SDF SMILES Flexibase

3616706

Analogs

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Popular Name: N'-[2-hydroxy-2,2-bis(p-tolyl)acetyl]-N-[(1S)-1-(p-tolyl)propyl]benzohydrazide N'-[2-hydroxy-2,2-bis(p-tolyl)ac…

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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)	6.26	15.65	-15.54	2	5	0	70	506.646	8	↓ MOL2 SDF SMILES Flexibase

3616703

Analogs

3672543

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Popular Name: N'-[2-hydroxy-2,2-bis(p-tolyl)acetyl]-N-[(1S)-1-(p-tolyl)ethyl]benzohydrazide N'-[2-hydroxy-2,2-bis(p-tolyl)ac…

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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)	5.75	0.99	-12.86	2	5	0	70	492.619	7	↓ MOL2 SDF SMILES Flexibase

3616699

Analogs

3672543

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[2-hydroxy-2,2-bis(p-tolyl)acetyl]-N-[(1R)-1-(p-tolyl)ethyl]benzohydrazide N'-[2-hydroxy-2,2-bis(p-tolyl)ac…

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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)	5.75	1.27	-13.35	2	5	0	70	492.619	7	↓ MOL2 SDF SMILES Flexibase

3616692

Analogs

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Popular Name: N'-acetyl-2-hydroxy-2,2-bis(p-tolyl)-N'-[(1R)-1-(p-tolyl)propyl]acetohydrazide N'-acetyl-2-hydroxy-2,2-bis(p-to…

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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)	4.58	12.43	-11.92	2	5	0	70	444.575	7	↓ MOL2 SDF SMILES Flexibase

3616689

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-acetyl-2-hydroxy-2,2-bis(p-tolyl)-N'-[(1S)-1-(p-tolyl)propyl]acetohydrazide N'-acetyl-2-hydroxy-2,2-bis(p-to…

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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)	4.58	0.54	-12.08	2	5	0	69	444.575	7	↓ MOL2 SDF SMILES Flexibase

4573072

Analogs

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Popular Name: 2-hexyl-2-hydroxy-N'-methylsulfonyl-N'-(p-tolyl)octanehydrazide 2-hexyl-2-hydroxy-N'-methylsulfo…

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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)	6.28	-3.87	-18.02	2	6	0	86	426.623	14	↓ MOL2 SDF SMILES Flexibase

1087840

Analogs

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Popular Name: (4R)-N-benzyl-4-(4-fluorophenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4R)-N-benzyl-4-(4-fluorophenyl)…

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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)	3.34	-3.4	-12.51	3	4	0	53	355.438	4	↓ MOL2 SDF SMILES Flexibase

1087841

Analogs

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Popular Name: (4S)-N-benzyl-4-(4-fluorophenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (4S)-N-benzyl-4-(4-fluorophenyl)…

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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)	3.34	-3.66	-12.55	3	4	0	53	355.438	4	↓ MOL2 SDF SMILES Flexibase

718594

Analogs

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Popular Name: 7-benzyl-1-(3-iodobenzyl)-3-methyl-xanthine 7-benzyl-1-(3-iodobenzyl)-3-meth…

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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)	4.31	0.89	-11.47	0	6	0	61	472.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	1.14	-49.53	1	6	1	63	473.294	4	↓ MOL2 SDF SMILES Flexibase

709790

Analogs

709791
1185012
1185013
33669207
33669208

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-3-benzyl-1-(4-chlorophenyl)-5-keto-2-thioxo-imidazolidin-4-yl]-N-(4-chlorophenyl)acetamide 2-[(4S)-3-benzyl-1-(4-chlorophen…

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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)	6.70	-0.33	-19.66	1	5	0	53	484.408	6	↓ MOL2 SDF SMILES Flexibase

709791

Analogs

1185012
1185013
33669207
33669208
33694337

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4R)-3-benzyl-1-(4-chlorophenyl)-5-keto-2-thioxo-imidazolidin-4-yl]-N-(4-chlorophenyl)acetamide 2-[(4R)-3-benzyl-1-(4-chlorophen…

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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)	6.70	-0.46	-18.93	1	5	0	53	484.408	6	↓ MOL2 SDF SMILES Flexibase

20506817

Analogs

34491
34492

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Popular Name: (1S)-1-(2,6-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (1S)-1-(2,6-difluorophenyl)-6,7-…

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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)	3.87	8.39	-9.13	1	3	0	30	333.378	5	↓ MOL2 SDF SMILES Flexibase

20506816

Analogs

34491
34492

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,6-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (1R)-1-(2,6-difluorophenyl)-6,7-…

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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)	3.87	8	-8.57	1	3	0	30	333.378	5	↓ MOL2 SDF SMILES Flexibase

3616685

Analogs

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Popular Name: 2-hydroxy-2,2-bis(m-tolyl)-N'-[(1R)-1-(m-tolyl)propyl]acetohydrazide 2-hydroxy-2,2-bis(m-tolyl)-N'-[(…

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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)	4.91	-2.12	-9.4	3	4	0	61	402.538	7	↓ MOL2 SDF SMILES Flexibase

3616682

Analogs

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Popular Name: 2-hydroxy-2,2-bis(m-tolyl)-N'-[(1S)-1-(m-tolyl)propyl]acetohydrazide 2-hydroxy-2,2-bis(m-tolyl)-N'-[(…

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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)	4.91	-2.07	-8.56	3	4	0	61	402.538	7	↓ MOL2 SDF SMILES Flexibase

3616680

Analogs

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Popular Name: 2-(1-butyl-1-hydroxy-pentyl)-4-(4-fluorophenyl)-6,6-diphenyl-1,3,4-oxadiazin-5-one 2-(1-butyl-1-hydroxy-pentyl)-4-(…

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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)	7.20	0.52	-8.86	1	5	0	62	488.603	10	↓ MOL2 SDF SMILES Flexibase

15240277

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-N'-phenyl-2,2-bis(p-tolyl)-N'-(2-thienylsulfonyl)acetohydrazide 2-hydroxy-N'-phenyl-2,2-bis(p-to…

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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)	4.87	9.39	-14.38	2	6	0	87	492.622	7	↓ MOL2 SDF SMILES Flexibase

12417085

Analogs

58945790
58945792
12417083

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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)	2.78	7.53	-19.01	1	9	0	107	441.465	5	↓ MOL2 SDF SMILES Flexibase

12417083

Analogs

12417085
58945790
58945792

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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)	2.78	7.54	-15.81	1	9	0	107	441.465	5	↓ MOL2 SDF SMILES Flexibase

4576911

Analogs

4576907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)imino-3-methyl-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide 2-(2-methoxyphenyl)imino-3-methy…

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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	-1.53	-14.94	1	6	0	71	397.5	6	↓ MOL2 SDF SMILES Flexibase

4576907

Analogs

4576911

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-methoxyphenyl)imino-3-methyl-4-oxo-N-phenethyl-1,3-thiazinane-6-carboxamide 2-(2-methoxyphenyl)imino-3-methy…

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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	-1.64	-12.92	1	6	0	71	397.5	6	↓ MOL2 SDF SMILES Flexibase

12411332

Analogs

33712809
33712811
33729934
33729935
34846296

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4S)-1-ethyl-5-oxo-3-phenethyl-2-thioxo-imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide 2-[(4S)-1-ethyl-5-oxo-3-phenethy…

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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)	5.36	-0.3	-18.57	1	6	0	62	439.581	10	↓ MOL2 SDF SMILES Flexibase

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