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)	3.38	7.91	-54.79	3	6	1	71	366.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.37	-16.85	2	6	0	70	365.478	6	↓ MOL2 SDF SMILES Flexibase

56736463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.92	-55.66	3	6	1	71	366.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	5.84	-17.58	2	6	0	70	365.478	6	↓ MOL2 SDF SMILES Flexibase

56737281

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenethyl-urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.40	6.73	-17.82	2	5	0	67	304.419	5	↓ MOL2 SDF SMILES Flexibase

56737818

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.35	7.91	-52.73	3	6	1	71	366.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.33	-17.05	2	6	0	70	365.478	6	↓ MOL2 SDF SMILES Flexibase

56737819

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.35	7.92	-53.42	3	6	1	71	366.486	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	5.31	-15.94	2	6	0	70	365.478	6	↓ MOL2 SDF SMILES Flexibase

56737917

Analogs

43412627

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.05	5.93	-22.31	2	7	0	85	364.471	7	↓ MOL2 SDF SMILES Flexibase

56737921

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-fluorophenyl)ethyl]urea 1-(5-tert-butyl-1,3,4-thiadiazol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.57	6.8	-19.23	2	5	0	67	322.409	5	↓ MOL2 SDF SMILES Flexibase

57983413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(2-bromophenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[2-(2-bromophenyl)ethyl]-3-(1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	4.61	-18.88	2	5	0	67	327.207	4	↓ MOL2 SDF SMILES Flexibase

57984497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-hydroxy-2-[4-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.94	0.75	-19.56	3	7	0	96	348.306	6	↓ MOL2 SDF SMILES Flexibase

57984503

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-hydroxy-2-[4-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.94	0.84	-19.42	3	7	0	96	348.306	6	↓ MOL2 SDF SMILES Flexibase

57984509

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-hydroxy-2-[4-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.94	-18.43	3	7	0	96	390.387	7	↓ MOL2 SDF SMILES Flexibase

57984512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(5-isopropyl-1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-hydroxy-2-[4-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.85	-18.53	3	7	0	96	390.387	7	↓ MOL2 SDF SMILES Flexibase

58331212

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-(4-dimethylaminophenyl)-1-methyl-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2-(4-dimethylaminophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.28	-19.98	2	6	0	70	319.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.06	-91.6	3	6	0	71	320.442	5	↓ MOL2 SDF SMILES Flexibase

58331213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-(4-dimethylaminophenyl)-1-methyl-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2-(4-dimethylaminophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.27	-20.18	2	6	0	70	319.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	7.05	-91.39	3	6	0	71	320.442	5	↓ MOL2 SDF SMILES Flexibase

13796913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenethyl-3-(5-thioxo-4H-1,3,4-thiadiazol-2-yl)urea 1-phenethyl-3-(5-thioxo-4H-1,3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7000	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	7000	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)	2.48	4.77	-52.72	2	5	-1	67	279.37	4	↓ MOL2 SDF SMILES Flexibase

13796950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-fluorophenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-3-(4-fluorophenyl)-N-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP1-1-E	Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8900	0.31	Binding ≤ 10μM
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	100	0.43	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	100	0.43	Binding ≤ 10μM
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	8900	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)	1.74	3.57	-63.49	3	7	-1	96	354.412	5	↓ MOL2 SDF SMILES Flexibase

13796953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-hydroxyphenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-3-(4-hydroxyphenyl)-N-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	400	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	400	0.39	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	400	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)	1.10	0.63	-65.14	4	8	-1	116	352.421	5	↓ MOL2 SDF SMILES Flexibase

13796956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-3-(4-methoxyphenyl)-N-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	460	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	460	0.37	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	460	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)	1.63	2.82	-63.28	3	8	-1	105	366.448	6	↓ MOL2 SDF SMILES Flexibase

13796959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-methyl-3-(4-nitrophenyl)-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-N-methyl-3-(4-nitrophenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	330	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	330	0.36	Binding ≤ 1μM
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	330	0.36	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)	1.54	4.18	-69.03	3	10	-1	142	381.419	6	↓ MOL2 SDF SMILES Flexibase

13796963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-phenyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-3-phenyl-2-[(5-thioxo-4H-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	3300	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)	1.76	1.98	-60.58	4	7	-1	110	322.395	5	↓ MOL2 SDF SMILES Flexibase

13796965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N,N-dimethyl-3-phenyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-N,N-dimethyl-3-phenyl-2-[(5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2300	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	2300	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)	1.38	5.24	-56.29	2	7	-1	87	350.449	5	↓ MOL2 SDF SMILES Flexibase

13796968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-3-phenyl-2-[(5-thioxo-4H-1,3,4-thiadiazol-2-yl)carbamoylamino]propanamide (2S)-N-isopropyl-3-phenyl-2-[(5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3-1-E	Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1300	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MMP3_HUMAN	P08254	Matrix Metalloproteinase 3, Human	1300	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)	2.25	5.17	-60.93	3	7	-1	96	364.476	6	↓ MOL2 SDF SMILES Flexibase

13797006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-3-phenethyl-1-(5-thioxo-4H-1,3,4-thiadiazol-2-yl)urea 1-ethyl-3-phenethyl-1-(5-thioxo-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.43	-50.82	1	5	-1	58	307.424	5	↓ MOL2 SDF SMILES Flexibase

69563870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-(4-dimethylaminophenyl)-1-methyl-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2-(4-dimethylaminophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.40	5.57	-19.99	2	6	0	70	305.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.32	-90.55	3	6	0	71	306.415	5	↓ MOL2 SDF SMILES Flexibase

69563872

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-(4-dimethylaminophenyl)-1-methyl-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2-(4-dimethylaminophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.40	5.56	-20.13	2	6	0	70	305.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	6.31	-90.43	3	6	0	71	306.415	5	↓ MOL2 SDF SMILES Flexibase

66951853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-[(1S)-2-(4-methoxyphenyl)-1-methyl-ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ure 1-ethyl-1-[(1S)-2-(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.5	-18.21	1	6	0	67	388.415	7	↓ MOL2 SDF SMILES Flexibase

66951854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-1-[(1R)-2-(4-methoxyphenyl)-1-methyl-ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ure 1-ethyl-1-[(1R)-2-(4-methoxyphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	8.01	-17.14	1	6	0	67	388.415	7	↓ MOL2 SDF SMILES Flexibase

69743318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(2,4-dichlorophenyl)-2-hydroxy-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-(2,4-dichlorophenyl)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.26	1.93	-18.38	3	6	0	87	333.2	4	↓ MOL2 SDF SMILES Flexibase

69743321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-hydroxy-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-(2,4-dichlorophenyl)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.26	1.99	-18.38	3	6	0	87	333.2	4	↓ MOL2 SDF SMILES Flexibase

69773178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-hydroxy-2-[3-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.85	1.95	-19.66	3	6	0	87	332.307	5	↓ MOL2 SDF SMILES Flexibase

69773180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-hydroxy-2-[3-(trifluor…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.85	2.04	-19.63	3	6	0	87	332.307	5	↓ MOL2 SDF SMILES Flexibase

69818697

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3,4-thiadiazol-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]urea 1-(1,3,4-thiadiazol-2-yl)-3-[2-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.99	2.17	-21.37	2	8	0	95	338.389	7	↓ MOL2 SDF SMILES Flexibase

69921654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-bromo-2-fluoro-phenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[2-(4-bromo-2-fluoro-phenyl)et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	4.79	-20.09	2	5	0	67	345.197	4	↓ MOL2 SDF SMILES Flexibase

67507463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(dimethylamino)-2-(p-tolyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-(dimethylamino)-2-(p-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.94	6.66	-50.49	3	6	1	71	320.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	4.43	-16.25	2	6	0	70	319.434	5	↓ MOL2 SDF SMILES Flexibase

48954712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2-(4-hydroxyphenyl)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.3	-20.89	3	6	0	87	278.337	4	↓ MOL2 SDF SMILES Flexibase

48954713

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2-(4-hydroxyphenyl)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.29	-20.87	3	6	0	87	278.337	4	↓ MOL2 SDF SMILES Flexibase

48954889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)ethyl]-1-methyl-3-(1,3,4-thiadiazol-2-yl)urea 1-[2-(4-fluorophenyl)ethyl]-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	6.56	-19.62	1	5	0	58	280.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.00	5.27	-47.31	0	5	-1	64	279.32	5	↓ MOL2 SDF SMILES Flexibase

48955144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1S)-2-(4-hydroxyphenyl)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.53	3.04	-20.81	3	6	0	87	292.364	4	↓ MOL2 SDF SMILES Flexibase

48955145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-(4-hydroxyphenyl)-1-methyl-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(1R)-2-(4-hydroxyphenyl)-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.53	3.03	-20.83	3	6	0	87	292.364	4	↓ MOL2 SDF SMILES Flexibase

48955146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-fluorophenyl)ethyl]-1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[2-(4-fluorophenyl)ethyl]-1-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.09	7.3	-19.62	1	5	0	58	294.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	6.01	-49.57	0	5	-1	64	293.347	5	↓ MOL2 SDF SMILES Flexibase

49283402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-(3-fluorophenyl)-2-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.83	1.85	-19.29	3	6	0	87	296.327	4	↓ MOL2 SDF SMILES Flexibase

49283404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-(3-fluorophenyl)-2-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.83	1.77	-19.29	3	6	0	87	296.327	4	↓ MOL2 SDF SMILES Flexibase

49283410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2S)-2-(3-fluorophenyl)-2-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.12	1.03	-19.55	3	6	0	87	282.3	4	↓ MOL2 SDF SMILES Flexibase

49283412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-fluorophenyl)-2-hydroxy-ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[(2R)-2-(3-fluorophenyl)-2-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.12	1.11	-19.41	3	6	0	87	282.3	4	↓ MOL2 SDF SMILES Flexibase

49283825

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,5-dichlorophenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea 1-[2-(3,5-dichlorophenyl)ethyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.88	-19.29	2	5	0	67	331.228	4	↓ MOL2 SDF SMILES Flexibase

49299321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,5-dichlorophenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea 1-[2-(3,5-dichlorophenyl)ethyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.25	5.14	-19.37	2	5	0	67	317.201	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129043
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 = 129043 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129043&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": "129043"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations