UCSF

ZINC03936873

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 30 Yes

Popular Name: CD437 CD437

Find On: PubMed — Wikipedia — Google

CAS Number: 125316-60-1

Download: MOL2 SDF SMILES Flexibase

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.63 13.65 -51.5 1 3 -1 60 397.494 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.24 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2480 0.26 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.33 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 280 0.31 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 33 0.35 Functional ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 550 0.29 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 490 0.29 Functional ≤ 10μM
Z80250-1-O Me665/2/21 (cluster #1 Of 1), Other Other 420 0.30 Functional ≤ 10μM
Z80306-1-O NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other Other 400 0.30 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 130 0.32 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 430 0.30 Functional ≤ 10μM
Z80449-1-O SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 670 0.29 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 440 0.30 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 510 0.29 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 680 0.29 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 430 0.30 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 350 0.30 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 320 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 77 0.33 Binding ≤ 1μM
RARA_HUMAN P10276 Retinoic Acid Receptor Alpha, Human 6500 0.24 Binding ≤ 10μM
RARB_HUMAN P10826 Retinoic Acid Receptor Beta, Human 2480 0.26 Binding ≤ 10μM
RARG_HUMAN P13631 Retinoic Acid Receptor Gamma, Human 77 0.33 Binding ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 510 0.29 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 280 0.31 Functional ≤ 10μM
Z80135 Z80135 F9 33 0.35 Functional ≤ 10μM
Z80140 Z80140 GBM 550 0.29 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 680 0.29 Functional ≤ 10μM
Z81065 Z81065 IGROV-1 (Ovarian Adenocarcinoma Cells) 350 0.30 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 320 0.30 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 490 0.29 Functional ≤ 10μM
Z80250 Z80250 Me665/2/21 420 0.30 Functional ≤ 10μM
Z80306 Z80306 NB-4 (Promyelocytic Leukemia Cells) 400 0.30 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 430 0.30 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 130 0.32 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 430 0.30 Functional ≤ 10μM
Z80449 Z80449 SAOS-2 (Osteosarcoma Cells) 670 0.29 Functional ≤ 10μM
Z80561 Z80561 U2OS (Osteosarcoma Cells) 440 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

Analogs ( Draw Identity 99% 90% 80% 70% )