Overview
Basic information about this protein and its source genome.
- Accession
- PA0235
- Gene
- pcaK PA0235
- Status
- annotated
- Amino acids
- 448
- Structure source
- AlphaFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 32.37
- Human E-value
- 9.13e-13
- Gut microbiome off-target
- hit
- Essential (DEG)
- N
- Localization
- CytoplasmicMembrane
Selected Druggability evidence
Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
5- GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
- GO:0006935 The directed movement of a motile cell or organism, or the directed growth of a cell guided by a specific chemical concentration gradient. Movement may be towards a higher concentration (positive chemotaxis) or towards a lower concentration (negative chemotaxis).
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 203 | 265 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 19 | 234 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 19 | 234 | InterPro | IPR036259 | MFS transporter superfamily |
| 1 | 29 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 14 | 438 | SUPERFAMILY | SSF103473 | MFS general substrate transporter |
| 14 | 438 | InterPro | IPR036259 | MFS transporter superfamily |
| 260 | 444 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 260 | 444 | InterPro | IPR036259 | MFS transporter superfamily |
| 121 | 143 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 66 | 88 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 319 | 329 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 153 | 174 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 30 | 447 | ProSiteProfiles | PS50850 | Major facilitator superfamily (MFS) profile. |
| 30 | 447 | InterPro | IPR020846 | Major facilitator superfamily domain |
| 410 | 420 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 175 | 179 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 13 | 412 | NCBIfam | TIGR00895 | aromatic acid/H+ symport family MFS transporter |
| 13 | 412 | InterPro | IPR004746 | Major facilitator superfamily, aromatic acid:H+ symporter family |
| 359 | 381 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 95 | 117 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 330 | 349 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 121 | 141 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 394 | 416 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 443 | 448 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 84 | 100 | ProSitePatterns | PS00216 | Sugar transport proteins signature 1. |
| 84 | 100 | InterPro | IPR005829 | Sugar transporter, conserved site |
| 379 | 389 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 116 | 120 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 152 | 174 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 333 | 355 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 350 | 354 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 421 | 443 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 126 | 151 | ProSitePatterns | PS00217 | Sugar transport proteins signature 2. |
| 126 | 151 | InterPro | IPR005829 | Sugar transporter, conserved site |
| 84 | 94 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 355 | 378 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 299 | 321 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 267 | 289 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 299 | 318 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 95 | 115 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 9 | 437 | PANTHER | PTHR23508 | CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG |
| 31 | 421 | CDD | cd17365 | MFS_PcaK_like |
| 30 | 52 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 29 | 51 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 35 | 405 | Pfam | PF07690 | Major Facilitator Superfamily |
| 35 | 405 | InterPro | IPR011701 | Major facilitator superfamily |
| 180 | 202 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 288 | 298 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 53 | 63 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 64 | 83 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 142 | 152 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 421 | 442 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 179 | 201 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 390 | 409 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 266 | 287 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
3D Structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.
Loading 3D structure...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
PA0235
|
AlphaFold | — | — | full sequence | — | Viewing |
Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer
Pockets (FPOCKET)
Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).
| FPOCKET | Sticks | Spheres | Surfaces | Druggability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|
| 1 | 0.905 | ||||||
| 2 | 0.765 | ||||||
| 11 | 0.234 |
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| J0M | J7QAK3 | 196.2 Da LogP -3.49 TPSA 138.5 | 1 viol. | ✓ Clean |
C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL3688197 | Q96S37 | 9.00 | 433.8 Da LogP 3.83 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(C…
|
| CHEMBL236247 | O43826 | 8.70 | 604.1 Da LogP 4.05 TPSA 144.0 | 1 viol. | ✓ Clean |
O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…
|
| CHEMBL3688190 | Q96S37 | 8.70 | 427.8 Da LogP 3.49 TPSA 101.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccc(F)cn1)c1ccc(Oc2cnc(CO)c(Cl)c2)cc…
|
| CHEMBL4087516 | Q96S37 | 8.70 | 327.3 Da LogP 2.88 TPSA 82.8 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)cc1
|
| CHEMBL3688192 | Q96S37 | 8.52 | 463.3 Da LogP 4.86 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)c(C#…
|
| CHEMBL5414132 | Q96S37 | 8.40 | 411.2 Da LogP 4.56 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
N#Cc1c(Cl)cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1Cl
|
| CHEMBL238371 | O43826 | 8.30 | 548.5 Da LogP 2.31 TPSA 223.8 | 2 viol. | Alert |
O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…
|
| CHEMBL5399348 | Q96S37 | 8.22 | 376.7 Da LogP 3.91 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1Cl
|
| CHEMBL3683365 | Q96S37 | 8.15 | 422.4 Da LogP 4.17 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc(C)…
|
| CHEMBL3971610 | Q96S37 | 8.15 | 352.3 Da LogP 4.05 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1cnc2ccccc2c1)c1ccccc1C(F)(F)F
|
| CHEMBL3688188 | Q96S37 | 8.10 | 446.8 Da LogP 4.35 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(C#N…
|
| CHEMBL5759161 | Q96S37 | 8.10 | 398.5 Da LogP 5.88 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(C)(Sc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=…
|
| CHEMBL3692018 | Q96S37 | 8.00 | 363.2 Da LogP 4.72 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCC(=O)O)ccc12
|
| CHEMBL3692028 | Q96S37 | 8.00 | 405.3 Da LogP 5.34 TPSA 59.6 | 1 viol. | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(Cc3n[nH]c(=S)o3)ccc12
|
| CHEMBL4088988 | Q96S37 | 8.00 | 377.3 Da LogP 4.03 TPSA 82.8 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2NS(=O)(=O)C(F)(F)F)c2ccccc12
|
| CHEMBL5965801 | Q96S37 | 8.00 | 372.4 Da LogP 5.57 TPSA 74.0 | 1 viol. | ✓ Clean |
C[C@@H](CC(=O)O)c1cc2cncc(-c3ccc(C#N)c4ccccc34)…
|
| CHEMBL6056778 | Q96S37 | 7.96 | 372.4 Da LogP 5.57 TPSA 74.0 | 1 viol. | ✓ Clean |
C[C@H](CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cncc…
|
| CHEMBL3683287 | Q96S37 | 7.92 | 428.8 Da LogP 4.21 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc…
|
| CHEMBL3688185 | Q96S37 | 7.92 | 445.3 Da LogP 4.72 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2C#N)c…
|
| CHEMBL5314438 | Q96S37 | 7.92 | 336.4 Da LogP 4.49 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Cc1cc2c(-c3ccc(C#N)cc3)cncc2s1)C(=O)O
|
| CHEMBL5962505 | Q96S37 | 7.92 | 374.4 Da LogP 4.83 TPSA 93.3 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccc2cnsc2c1-c1ccc([N+](=O)[O-])cc1)C(=…
|
| CHEMBL6049501 | Q96S37 | 7.92 | 380.4 Da LogP 5.58 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(C)(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=…
|
| CHEMBL3692025 | Q96S37 | 7.89 | 373.2 Da LogP 3.80 TPSA 72.3 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(Cc3nnn[nH]3)ccc12
|
| CHEMBL5885206 | Q96S37 | 7.85 | 313.7 Da LogP 4.03 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2cc(Cl)oc2c1
|
| CHEMBL3683388 | Q96S37 | 7.82 | 428.8 Da LogP 4.21 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3cc(F)ccn3)cc2C#N)cc…
|
| CHEMBL3691994 | Q96S37 | 7.82 | 348.2 Da LogP 4.93 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
Cc1cn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)O)ccc12
|
| CHEMBL3692056 | Q96S37 | 7.82 | 385.2 Da LogP 4.88 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(C(F)(F)C(=O)O)ccc12
|
| CHEMBL5791883 | Q96S37 | 7.82 | 348.4 Da LogP 4.73 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
|
| CHEMBL5860948 | Q96S37 | 7.82 | 313.3 Da LogP 3.98 TPSA 81.3 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2cc(F)sc2c1
|
| CHEMBL5926965 | Q96S37 | 7.82 | 366.4 Da LogP 5.19 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(Cc1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1)C(=O)O
|
| CHEMBL3692024 | Q96S37 | 7.80 | 377.3 Da LogP 5.11 TPSA 55.1 | 1 viol. | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCCC(=O)O)ccc12
|
| CHEMBL3692057 | Q96S37 | 7.77 | 368.9 Da LogP 4.94 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2C2CC2)c2cc(CCC(=O)O)ccc12
|
| CHEMBL3691993 | Q96S37 | 7.75 | 323.4 Da LogP 4.23 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1CN1CC(C)(C)c2ccc(CC(=O)O)cc21
|
| CHEMBL3692003 | Q96S37 | 7.75 | 349.2 Da LogP 4.33 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)O)ccc12
|
| CHEMBL3899557 | Q96S37 | 7.75 | 360.7 Da LogP 4.03 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1Cl
|
| CHEMBL3902309 | Q96S37 | 7.75 | 360.7 Da LogP 4.03 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1Cl
|
| CHEMBL5745494 | Q96S37 | 7.75 | 410.5 Da LogP 6.03 TPSA 74.0 | 1 viol. | ✓ Clean |
N#Cc1ccc(-c2cncc3ccc(SC4(C(=O)O)CCC4)cc23)c2ccc…
|
| CHEMBL5793003 | Q96S37 | 7.75 | 382.9 Da LogP 5.38 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(C)(Sc1ccc2cncc(-c3ccc(C#N)cc3Cl)c2c1)C(=O)O
|
| CHEMBL5874127 | Q96S37 | 7.75 | 386.5 Da LogP 5.64 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(C)(Cc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1)C(=O…
|
| CHEMBL3683364 | Q96S37 | 7.72 | 421.8 Da LogP 4.48 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(F)c(Cl…
|
| CHEMBL3746329 | Q96S37 | 7.72 | 338.2 Da LogP 4.10 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
|
| CHEMBL5786822 | Q96S37 | 7.72 | 398.5 Da LogP 5.88 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(C)(Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1)C(=…
|
| CHEMBL5960864 | Q96S37 | 7.72 | 330.4 Da LogP 4.43 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Cc1ccc2cncc(-c3ccc(C#N)cc3)c2c1)C(=O)O
|
| CHEMBL5993875 | Q96S37 | 7.72 | 289.3 Da LogP 3.78 TPSA 81.3 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2ccccc2c1
|
| CHEMBL5396351 | Q96S37 | 7.71 | 515.2 Da LogP 3.75 TPSA 83.3 | 1 viol. | ✓ Clean |
COC(=O)C(Sc1nnc(Br)n1-c1ccc(Br)c2ccccc12)C(=O)OC
|
| CHEMBL3947681 | Q96S37 | 7.70 | 376.7 Da LogP 3.91 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(NS(=O)(=O)c2ccccc2OC(F)(F)F)ccc1Cl
|
| CHEMBL3948311 | Q96S37 | 7.68 | 415.4 Da LogP 4.44 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)c(F)c2)cc(C)…
|
| CHEMBL5937449 | Q96S37 | 7.68 | 382.5 Da LogP 5.57 TPSA 74.0 | 1 viol. | ✓ Clean |
CCC(CC)(Sc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(=O)O
|
| CHEMBL5948551 | Q96S37 | 7.67 | 366.5 Da LogP 4.93 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2c(SC3(C(=O)O)CCC3)ccc3cnsc23)cc1
|
| CHEMBL3691988 | Q96S37 | 7.66 | 307.4 Da LogP 4.24 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1Cn1cc(C)c2ccc(CC(=O)O)cc21
|
| R75 | Q96S37 | 7.66 | 424.1 Da LogP 5.46 TPSA 50.4 | 1 viol. | ✓ Clean |
CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
|
| CHEMBL3692000 | Q96S37 | 7.64 | 362.3 Da LogP 5.32 TPSA 42.2 | 1 viol. | ✓ Clean |
Cc1cn(Cc2c(Cl)cccc2Cl)c2cc(CCC(=O)O)ccc12
|
| CHEMBL3692026 | Q96S37 | 7.64 | 387.3 Da LogP 4.00 TPSA 72.3 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCc3nnn[nH]3)ccc12
|
| CHEMBL3707347 | Q96S37 | 7.64 | 348.4 Da LogP 4.73 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
|
| CHEMBL3978281 | Q96S37 | 7.64 | 360.7 Da LogP 4.03 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
N#Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1C(F)(F)F
|
| CHEMBL3683399 | Q96S37 | 7.62 | 413.4 Da LogP 4.00 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
COc1cccc(C)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N
|
| CHEMBL3691992 | Q96S37 | 7.62 | 309.4 Da LogP 4.05 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1CN1CC(C)c2ccc(CC(=O)O)cc21
|
| CHEMBL3692031 | Q96S37 | 7.62 | 363.2 Da LogP 4.58 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CC(=O)O)ccc12
|
| CHEMBL5898112 | Q96S37 | 7.62 | 366.4 Da LogP 5.50 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(CC(=O)O)c1ccc2cncc(-c3ccc(C#N)c4ccccc34)c2c1
|
| CHEMBL5998528 | Q96S37 | 7.62 | 406.9 Da LogP 5.92 TPSA 74.0 | 1 viol. | ✓ Clean |
CC(Cl)(CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cncc…
|
| CHEMBL3683356 | Q96S37 | 7.60 | 434.8 Da LogP 3.74 TPSA 114.2 | ✓ Ro5 | ✓ Clean |
COc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1…
|
| CHEMBL4059854 | Q96S37 | 7.60 | 298.4 Da LogP 3.58 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)cc1)C(=O)O
|
| CHEMBL5784312 | Q96S37 | 7.60 | 312.4 Da LogP 3.88 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
Cc1cc(C#N)ccc1-c1cnccc1SC(C)(C)C(=O)O
|
| CHEMBL5797698 | Q96S37 | 7.60 | 352.3 Da LogP 4.47 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O
|
| CHEMBL5806912 | Q96S37 | 7.60 | 360.4 Da LogP 4.87 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12
|
| CHEMBL5818637 | Q96S37 | 7.60 | 345.4 Da LogP 5.46 TPSA 61.1 | 1 viol. | ✓ Clean |
C/C(=C\C(=O)O)Sc1ccc2ccccc2c1-c1ccc(C#N)cc1
|
| CHEMBL5823290 | Q96S37 | 7.60 | 332.8 Da LogP 4.23 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)c(Cl)c1)C(=O)O
|
| CHEMBL5851104 | Q96S37 | 7.60 | 303.4 Da LogP 3.20 TPSA 70.4 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O
|
| CHEMBL5879413 | Q96S37 | 7.60 | 307.8 Da LogP 4.36 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O
|
| CHEMBL5928080 | Q96S37 | 7.60 | 316.4 Da LogP 3.71 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)cc1F)C(=O)O
|
| CHEMBL5928551 | Q96S37 | 7.60 | 341.4 Da LogP 5.00 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O
|
| CHEMBL5991593 | Q96S37 | 7.60 | 289.4 Da LogP 3.41 TPSA 70.4 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(O)cc1)C(=O)O
|
| CHEMBL6043025 | Q96S37 | 7.60 | 274.3 Da LogP 3.10 TPSA 63.1 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccncc1)C(=O)O
|
| CHEMBL3692035 | Q96S37 | 7.58 | 377.3 Da LogP 4.97 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCc1nn(Cc2c(Cl)cccc2Cl)c2cc(CCC(=O)O)ccc12
|
| CHEMBL5800455 | Q96S37 | 7.58 | 383.9 Da LogP 4.63 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)n2cc(Cl)cc12
|
| CHEMBL6037125 | Q96S37 | 7.58 | 380.5 Da LogP 5.32 TPSA 74.0 | 1 viol. | ✓ Clean |
N#Cc1ccc(-c2c(SC3(C(=O)O)CCCC3)ccc3cnsc23)cc1
|
| CHEMBL3683348 | Q96S37 | 7.57 | 428.8 Da LogP 4.21 TPSA 115.9 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C…
|
| CHEMBL3683357 | Q96S37 | 7.57 | 433.8 Da LogP 4.35 TPSA 101.3 | ✓ Ro5 | ✓ Clean |
COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1…
|
| CHEMBL3691997 | Q96S37 | 7.55 | 331.8 Da LogP 4.42 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
Cc1cn(Cc2c(F)cccc2Cl)c2cc(CC(=O)O)ccc12
|
| CHEMBL3683383 | Q96S37 | 7.54 | 405.4 Da LogP 3.96 TPSA 92.1 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)c(F)c2)cc…
|
| CHEMBL3900479 | Q96S37 | 7.54 | 394.3 Da LogP 4.40 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1C(F)(F)F
|
| CHEMBL5828452 | Q96S37 | 7.54 | 428.3 Da LogP 4.73 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)n2cc(Br)cc12
|
| CHEMBL3691990 | Q96S37 | 7.52 | 327.8 Da LogP 4.59 TPSA 42.2 | ✓ Ro5 | ✓ Clean |
Cc1cccc(C)c1Cn1cc(Cl)c2ccc(CC(=O)O)cc21
|
| CHEMBL5597034 | Q96S37 | 7.52 | 313.7 Da LogP 4.03 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(Cl)cc2c1
|
| CHEMBL5824346 | Q96S37 | 7.52 | 371.8 Da LogP 4.48 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)c2cc(Cl)cn12)C(=O)O
|
| CHEMBL5900501 | Q96S37 | 7.52 | 349.4 Da LogP 3.97 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)n2cccc12
|
| CHEMBL3692019 | Q96S37 | 7.51 | 384.9 Da LogP 5.28 TPSA 55.1 | 1 viol. | ✓ Clean |
Cc1nn(Cc2csc3ccc(Cl)cc23)c2cc(CCC(=O)O)ccc12
|
| CHEMBL5591047 | Q96S37 | 7.51 | 297.2 Da LogP 3.51 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2oc(F)cc2c1
|
| CHEMBL3973326 | Q96S37 | 7.50 | 394.3 Da LogP 4.40 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1C(F)(F)F
|
| CHEMBL4546569 | Q96S37 | 7.50 | 569.3 Da LogP 4.89 TPSA 89.8 | 1 viol. | ✓ Clean |
O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc…
|
| CHEMBL3692027 | Q96S37 | 7.47 | 389.2 Da LogP 3.97 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(Cc3n[nH]c(=O)o3)ccc12
|
| CHEMBL5775400 | Q96S37 | 7.47 | 297.2 Da LogP 3.51 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(-c2ccc(C(=O)O)c(O)c2)c2cc(F)oc2c1
|
| CHEMBL5907277 | Q96S37 | 7.47 | 383.9 Da LogP 4.63 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccc(Cl)n12
|
| CHEMBL5921491 | Q96S37 | 7.47 | 367.4 Da LogP 4.11 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)n2c(F)ccc12
|
| CHEMBL3692033 | Q96S37 | 7.46 | 308.4 Da LogP 3.96 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
CCc1nn(Cc2c(C)cccc2C)c2cc(C(=O)O)ccc12
|
| CHEMBL3984949 | Q96S37 | 7.46 | 381.2 Da LogP 3.66 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1cncc(Br)c1)c1ccccc1C(F)(F)F
|
| CHEMBL5422088 | Q96S37 | 7.46 | 356.2 Da LogP -2.00 TPSA 70.8 | ✓ Ro5 | ✓ Clean |
O=C([O-])CSc1nnc(Br)n1Cc1cccs1.[Na+]
|
| CHEMBL6007316 | Q96S37 | 7.46 | 358.4 Da LogP 5.01 TPSA 74.0 | 1 viol. | ✓ Clean |
N#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12
|
| CHEMBL3929544 | Q96S37 | 7.44 | 370.3 Da LogP 3.92 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F
|
| CHEMBL5965238 | Q96S37 | 7.43 | 372.4 Da LogP 5.57 TPSA 74.0 | 1 viol. | ✓ Clean |
C[C@@H](CC(=O)O)c1cc2c(-c3ccc(C#N)c4ccccc34)cnc…
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC100015243 | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…
|
| ZINC115449468 | 1.000 | 414.1 Da LogP 3.35 TPSA 62.7 | ✓ Ro5 | ✓ Clean |
O=C(c1cc(Br)c(O)c(Br)c1)N1CCOc2ccncc21
|
| ZINC11679756 | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…
|
| ZINC13452167 | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC143324304 | 1.000 | 358.2 Da LogP 3.09 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21
|
| ZINC1611146 | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC1857626299 | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC19624717 | 1.000 | 223.3 Da LogP 3.12 TPSA 12.0 | ✓ Ro5 | ✓ Clean |
c1ccc(C[C@H]2NCCc3ccccc32)cc1
|
| ZINC19624722 | 1.000 | 223.3 Da LogP 3.12 TPSA 12.0 | ✓ Ro5 | ✓ Clean |
c1ccc(C[C@@H]2NCCc3ccccc32)cc1
|
| ZINC199107019 | 1.000 | 348.4 Da LogP 4.73 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O
|
| ZINC2012859 | 1.000 | 415.8 Da LogP 4.16 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(…
|
| ZINC2012860 | 1.000 | 415.8 Da LogP 4.16 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCOC(=O)[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccc…
|
| ZINC218443451 | 1.000 | 433.8 Da LogP 3.83 TPSA 112.3 | ✓ Ro5 | ✓ Clean |
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(C…
|
| ZINC220384946 | 1.000 | 338.2 Da LogP 4.10 TPSA 50.2 | ✓ Ro5 | ✓ Clean |
O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
|
| ZINC2383116016 | 1.000 | 336.4 Da LogP 4.49 TPSA 74.0 | ✓ Ro5 | ✓ Clean |
CC(C)(Cc1cc2c(-c3ccc(C#N)cc3)cncc2s1)C(=O)O
|
| ZINC2383761189 | 1.000 | 307.1 Da LogP 3.74 TPSA 55.1 | ✓ Ro5 | ✓ Clean |
O=C(c1cc(Cl)c(O)c(Cl)c1)n1ccc2cccnc21
|
| ZINC299848778 | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…
|
| ZINC3650002 | 1.000 | 324.4 Da LogP 4.31 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCc1c(O)ccc2c1O[C@@H](c1ccc(O)cc1)CC2=O
|
| ZINC3786304 | 1.000 | 426.5 Da LogP 4.64 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…
|
| ZINC5430816 | 1.000 | 324.4 Da LogP 4.31 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O
|
| ZINC896484 | 1.000 | 230.1 Da LogP 2.17 TPSA 36.4 | ✓ Ro5 | ✓ Clean |
Clc1cccc(Cl)c1N=C1NCCN1
|
| ZINC1660914 | 0.966 | 226.3 Da LogP 3.48 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
Nc1c2c(nc3ccccc13)CCCCCC2
|
| ZINC4978441 | 0.966 | 212.3 Da LogP 3.09 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
Nc1c2c(nc3ccccc13)CCCCC2
|
| ZINC11592819 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
|
| ZINC11592820 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…
|
| ZINC11592821 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…
|
| ZINC1531006 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O…
|
| ZINC1531007 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…
|
| ZINC33991088 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]…
|
| ZINC34049524 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…
|
| ZINC34370883 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…
|
| ZINC4403706 | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…
|
| ZINC4403707 | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…
|
| ZINC4403708 | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…
|
| ZINC4403709 | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…
|
| ZINC4521295 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…
|
| ZINC4521296 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…
|
| ZINC4521297 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]…
|
| ZINC4521298 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](…
|
| ZINC5830322 | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)…
|
| ZINC113749253 | 0.841 | 456.5 Da LogP 4.65 TPSA 103.6 | ✓ Ro5 | Alert |
COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C…
|
| ZINC5956038 | 0.773 | 345.2 Da LogP 4.69 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
CCc1oc2ccccc2c1C(=O)c1ccc(O)c(Br)c1
|
| ZINC23397187 | 0.771 | 224.3 Da LogP 2.51 TPSA 24.9 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)CCN[C@@H]2Cc1ccncc1
|
| ZINC23397190 | 0.771 | 224.3 Da LogP 2.51 TPSA 24.9 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)CCN[C@H]2Cc1ccncc1
|
| ZINC13340290 | 0.750 | 258.3 Da LogP 2.98 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C\c2cc(O)cc(O)c2)cc1O
|
| ZINC1903869813 | 0.750 | 258.3 Da LogP 2.98 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(C=Cc2cc(O)cc(O)c2)cc1O
|
| ZINC26981407 | 0.750 | 258.3 Da LogP 2.98 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O
|
| ZINC20250 | 0.735 | 284.4 Da LogP 4.24 TPSA 6.5 | ✓ Ro5 | Alert |
C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C
|
| ZINC56647 | 0.735 | 284.4 Da LogP 4.24 TPSA 6.5 | ✓ Ro5 | Alert |
C[C@H](CN1c2ccccc2Sc2ccccc21)N(C)C
|
| ZINC39452 | 0.725 | 340.4 Da LogP 4.02 TPSA 87.0 | ✓ Ro5 | ✓ Clean |
CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.