Protein profile
KP13_01964
Carbamoyl-phosphate synthase large chain
Genome: KpKP13
Amino acids
1074
Annotations
11
Features
80
PDB binders
29
Druggability
0.918
Overview
Basic information about this protein and its source genome.
- Accession
- KP13_01964
- Gene
- AHE46403.1 carB
- Status
- annotated
- Amino acids
- 1074
- Structure source
- AlphaFold + ColabFold
GO
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0006807 OBSOLETE. The chemical reactions and pathways involving organic or inorganic compounds that contain nitrogen.
GO:0046872 Binding to a metal ion.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004087 Catalysis of the reaction: 2 ATP + hydrogencarbonate + NH4+ = 2 ADP + carbamoyl phosphate + 2 H+ + phosphate.
GO:0004088 Catalysis of the reaction: hydrogencarbonate + L-glutamine + 2 ATP + H2O = carbamoyl phosphate + L-glutamate + 2 ADP + phosphate + 2 H+.
Target profile
Computed evidence for target prioritization.
- Human off-target
- hit
- Human identity (%)
- 44.529
- Human E-value
- 0.0
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- DEG identity (%)
- 76.493
- DEG E-value
- 0.0
- Localization
- Unknown
- ColabFold pLDDT
- 96.45
Selected Druggability evidence
AlphaFold / UniProt modelSelected 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.
FPocket
0.918
P2Rank
0.911
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
1165 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
2 EC
9 GO
Gene Ontology (GO)
9- GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
- GO:0006807 OBSOLETE. The chemical reactions and pathways involving organic or inorganic compounds that contain nitrogen.
- GO:0046872 Binding to a metal ion.
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
- GO:0004087 Catalysis of the reaction: 2 ATP + hydrogencarbonate + NH4+ = 2 ADP + carbamoyl phosphate + 2 H+ + phosphate.
- GO:0004088 Catalysis of the reaction: hydrogencarbonate + L-glutamine + 2 ATP + H2O = carbamoyl phosphate + L-glutamate + 2 ADP + phosphate + 2 H+.
- GO:0044205 The chemical reactions and pathways resulting in the formation of UMP, uridine monophosphate, starting with the synthesis of (S)-dihydroorotate from bicarbonate; UMP biosynthesis may either occur via reduction by quinone, NAD+ or oxygen.
- GO:0006541 The chemical reactions and pathways involving glutamine, 2-amino-4-carbamoylbutanoic acid.
- GO:0006526 The chemical reactions and pathways resulting in the formation of arginine, 2-amino-5-(carbamimidamido)pentanoic acid.
Sequence Features
Domain/signature hits from InterPro and related databases.
80 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 119 | 403 | FunFam | G3DSA:3.30.470.20:FF:000007 | Carbamoyl-phosphate synthase large chain |
| 427 | 505 | Pfam | PF02787 | Carbamoyl-phosphate synthetase large chain, oligomerisation domain |
| 427 | 505 | InterPro | IPR005480 | Carbamoyl-phosphate synthetase, large subunit oligomerisation domain |
| 554 | 663 | FunFam | G3DSA:3.40.50.20:FF:000003 | Carbamoyl-phosphate synthase large chain |
| 1 | 8 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 1 | 116 | Gene3D | G3DSA:3.40.50.20 | - |
| 396 | 554 | SUPERFAMILY | SSF48108 | Carbamoyl phosphate synthetase, large subunit connection domain |
| 396 | 554 | InterPro | IPR036897 | Carbamoyl-phosphate synthetase, large subunit oligomerisation domain superfamily |
| 1 | 127 | SUPERFAMILY | SSF52440 | PreATP-grasp domain |
| 1 | 127 | InterPro | IPR016185 | Pre-ATP-grasp domain superfamily |
| 6 | 1067 | PANTHER | PTHR11405 | CARBAMOYLTRANSFERASE FAMILY MEMBER |
| 404 | 553 | Gene3D | G3DSA:1.10.1030.10 | - |
| 404 | 553 | InterPro | IPR036897 | Carbamoyl-phosphate synthetase, large subunit oligomerisation domain superfamily |
| 119 | 403 | Gene3D | G3DSA:3.30.470.20 | - |
| 405 | 553 | FunFam | G3DSA:1.10.1030.10:FF:000002 | Carbamoyl-phosphate synthase large chain |
| 839 | 846 | ProSitePatterns | PS00867 | Carbamoyl-phosphate synthase subdomain signature 2. |
| 839 | 846 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 937 | 1074 | ProSiteProfiles | PS51855 | MGS-like domain profile. |
| 937 | 1074 | InterPro | IPR011607 | Methylglyoxal synthase-like domain |
| 666 | 936 | FunFam | G3DSA:3.30.470.20:FF:000013 | Carbamoyl-phosphate synthase large chain |
| 674 | 934 | SUPERFAMILY | SSF56059 | Glutathione synthetase ATP-binding domain-like |
| 957 | 1041 | Pfam | PF02142 | MGS-like domain |
| 957 | 1041 | InterPro | IPR011607 | Methylglyoxal synthase-like domain |
| 666 | 936 | Gene3D | G3DSA:3.30.470.20 | - |
| 1 | 116 | FunFam | G3DSA:3.40.50.20:FF:000001 | Carbamoyl-phosphate synthase large chain |
| 710 | 724 | ProSitePatterns | PS00866 | Carbamoyl-phosphate synthase subdomain signature 1. |
| 710 | 724 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 17 | 21 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 687 | 756 | FunFam | G3DSA:3.30.1490.20:FF:000001 | Carbamoyl-phosphate synthase large chain |
| 297 | 304 | ProSitePatterns | PS00867 | Carbamoyl-phosphate synthase subdomain signature 2. |
| 297 | 304 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 554 | 663 | Gene3D | G3DSA:3.40.50.20 | - |
| 5 | 1068 | Hamap | MF_01210_A | Carbamoyl-phosphate synthase large chain [carB]. |
| 5 | 1068 | InterPro | IPR006275 | Carbamoyl-phosphate synthase, large subunit |
| 133 | 328 | ProSiteProfiles | PS50975 | ATP-grasp fold profile. |
| 133 | 328 | InterPro | IPR011761 | ATP-grasp fold |
| 557 | 676 | SUPERFAMILY | SSF52440 | PreATP-grasp domain |
| 557 | 676 | InterPro | IPR016185 | Pre-ATP-grasp domain superfamily |
| 164 | 178 | ProSitePatterns | PS00866 | Carbamoyl-phosphate synthase subdomain signature 1. |
| 164 | 178 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 2 | 1053 | NCBIfam | TIGR01369 | carbamoyl-phosphate synthase (glutamine-hydrolyzing) large subunit |
| 2 | 1053 | InterPro | IPR006275 | Carbamoyl-phosphate synthase, large subunit |
| 128 | 401 | SUPERFAMILY | SSF56059 | Glutathione synthetase ATP-binding domain-like |
| 1 | 21 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 1 | 1063 | Hamap | MF_01210_B | Carbamoyl-phosphate synthase large chain [carB]. |
| 1 | 1063 | InterPro | IPR006275 | Carbamoyl-phosphate synthase, large subunit |
| 424 | 547 | SMART | SM01096 | CPSase_L_D3_2 |
| 424 | 547 | InterPro | IPR005480 | Carbamoyl-phosphate synthetase, large subunit oligomerisation domain |
| 679 | 870 | ProSiteProfiles | PS50975 | ATP-grasp fold profile. |
| 679 | 870 | InterPro | IPR011761 | ATP-grasp fold |
| 943 | 1052 | CDD | cd01424 | MGS_CPS_II |
| 943 | 1052 | InterPro | IPR033937 | Carbamoyl-phosphate synthase large chain, methylglyoxal synthase-like domain |
| 9 | 16 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 937 | 1073 | Gene3D | G3DSA:3.40.50.1380 | - |
| 937 | 1073 | InterPro | IPR036914 | Methylglyoxal synthase-like domain superfamily |
| 674 | 876 | Pfam | PF02786 | Carbamoyl-phosphate synthase L chain, ATP binding domain |
| 674 | 876 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 128 | 334 | Pfam | PF02786 | Carbamoyl-phosphate synthase L chain, ATP binding domain |
| 128 | 334 | InterPro | IPR005479 | Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain |
| 956 | 1042 | SMART | SM00851 | MGS_2a |
| 956 | 1042 | InterPro | IPR011607 | Methylglyoxal synthase-like domain |
| 380 | 398 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 380 | 398 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 19 | 33 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 19 | 33 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 48 | 58 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 48 | 58 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 204 | 223 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 204 | 223 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 239 | 256 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 239 | 256 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 297 | 326 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 297 | 326 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 168 | 180 | PRINTS | PR00098 | Carbamoyl-phosphate synthase protein CPSase domain signature |
| 168 | 180 | InterPro | IPR005483 | Carbamoyl-phosphate synthase large subunit, CPSase domain |
| 938 | 1071 | SUPERFAMILY | SSF52335 | Methylglyoxal synthase-like |
| 938 | 1071 | InterPro | IPR036914 | Methylglyoxal synthase-like domain superfamily |
| 22 | 1074 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 24 | ProSiteProfiles | PS51257 | Prokaryotic membrane lipoprotein lipid attachment site profile. |
| 937 | 1073 | FunFam | G3DSA:3.40.50.1380:FF:000004 | Carbamoyl-phosphate synthase large chain |
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...
Legend
High
Medium
Low
Structural evidence
0 + 2Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold
AF_A0A0H3GME8
|
AlphaFold | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_01964
|
ColabFold | — | — | full sequence | — | Loaded |
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 | 0.918 | ||||||
| 45 | 0.57 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 16.36 | 0.777 | ||||||
| 2 | 15.44 | 0.753 | ||||||
| 3 | 11.4 | 0.609 | ||||||
| 4 | 10.16 | 0.546 | ||||||
| 5 | 4.74 | 0.209 |
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 |
|---|---|---|---|---|---|---|---|
| 64 | 0.698 | ||||||
| 1 | 0.591 | ||||||
| 6 | 0.478 | ||||||
| 65 | 0.222 |
Pockets (P2RANK)
Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).
| P2RANK | Sticks | Spheres | Surfaces | Score | Probability | Labels | Zoom | Positions |
|---|---|---|---|---|---|---|---|---|
| 1 | 16.81 | 0.788 | ||||||
| 2 | 16.65 | 0.783 | ||||||
| 3 | 15.75 | 0.761 | ||||||
| 4 | 9.16 | 0.49 | ||||||
| 5 | 3.27 | 0.114 |
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.
102 records
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 |
|---|---|---|---|---|---|---|
| 0L1 | P31327 | 146.1 Da LogP 0.72 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CCC(=O)O)CC(=O)O
|
|
| 3NP | P31327 | 119.1 Da LogP -0.26 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
C(C[N+](=O)[O-])C(=O)O
|
|
| ANP | P00968 | 506.2 Da LogP -2.06 TPSA 281.9 | 3 viol. | ✓ Clean |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
|
|
| CAC | Q0P8W7 | 137.0 Da LogP -0.52 TPSA 40.1 | ✓ Ro5 | ✓ Clean |
C[As](=O)(C)[O-]
|
|
| F9V | P31327 | 194.2 Da LogP 1.33 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(CC(=O)O)C(=O)O
|
|
| GUA | P31327 | 132.1 Da LogP 0.33 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)CC(=O)O
|
|
| IMP | P00968 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…
|
|
| JO3 | P31327 | 132.1 Da LogP 0.18 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CC(CC(=O)O)C(=O)O
|
|
| JZK | P24182 | 396.9 Da LogP 4.98 TPSA 72.9 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl
|
|
| JZL | P24182 | 442.0 Da LogP 3.92 TPSA 119.2 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]…
|
|
| L21 | P24182 | 203.2 Da LogP 1.33 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(=CCn1cnc(c-2ncnc12)N)C
|
|
| L22 | P24182 | 193.2 Da LogP 0.76 TPSA 90.7 | ✓ Ro5 | ✓ Clean |
c1cnc(nc1c2csc(n2)N)N
|
|
| L23 | P24182 | 334.2 Da LogP 3.59 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1nc(cn1Cc2c(cccc2Cl)Cl)c3ccnc(n3)N
|
|
| MLT | Q0P8W7 | 134.1 Da LogP -1.09 TPSA 94.8 | ✓ Ro5 | ✓ Clean |
C([C@H](C(=O)O)O)C(=O)O
|
|
| MQM | P24182 | 389.3 Da LogP 3.37 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N…
|
|
| NLG | P31327 | 189.2 Da LogP -0.56 TPSA 103.7 | ✓ Ro5 | ✓ Clean |
CC(=O)N[C@@H](CCC(=O)O)C(=O)O
|
|
| NX6 | P31327 | 267.2 Da LogP 0.84 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
|
|
| OA1 | P24182 | 267.1 Da LogP 2.25 TPSA 69.1 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)Br)C(=O)c2cnc(o2)N
|
|
| OA2 | P24182 | 307.4 Da LogP 3.10 TPSA 72.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N
|
|
| OA3 | P24182 | 191.2 Da LogP 1.21 TPSA 68.9 | ✓ Ro5 | ✓ Clean |
CC1(Cc2c(c(ncn2)N)C(=O)C1)C
|
|
| OA4 | P24182 | 250.3 Da LogP 2.77 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3
|
|
| OA5 | P24182 | 247.3 Da LogP 0.49 TPSA 109.2 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)OCCOc2nc(nc(n2)N)N
|
|
| ORN | P00968 | 132.2 Da LogP -0.86 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
C(C[C@@H](C(=O)O)N)CN
|
|
| Q5A | P31327 | 390.5 Da LogP 3.49 TPSA 65.5 | ✓ Ro5 | ✓ Clean |
Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)N(C)Cc3ccc(cc3)F
|
|
| SRT | Q0P8W7 | 150.1 Da LogP -2.12 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
[C@H]([C@H](C(=O)O)O)(C(=O)O)O
|
|
| SU8 | P31327 | 174.2 Da LogP 1.35 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCC[C@H](CC(=O)O)C(=O)O
|
|
| SUH | P31327 | 132.1 Da LogP 0.18 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](CC(=O)O)C(=O)O
|
|
| TLA | Q0P8W7 | 150.1 Da LogP -2.12 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
|
|
| WOC | P31327 | 146.1 Da LogP 0.57 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CC(C)(CC(=O)O)C(=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 |
|---|---|---|---|---|---|---|
| CHEMBL4466052 | P37798 | 7.50 | 378.8 Da LogP 3.58 TPSA 112.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N)cn1
|
| CHEMBL4518489 | P37798 | 7.48 | 387.3 Da LogP 2.97 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3C[C@@H]4[C@@H](N)…
|
| CHEMBL4530311 | P37798 | 7.44 | 348.8 Da LogP 3.57 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Cl)cccc3-c3cccnc3)c(N)nc2n1
|
| CHEMBL4459017 | P37798 | 7.19 | 389.3 Da LogP 3.37 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
|
| CHEMBL4649653 | P31327 | 7.18 | 409.5 Da LogP 3.69 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4cc[nH]c4c3…
|
| CHEMBL4450292 | P37798 | 7.10 | 313.4 Da LogP 3.52 TPSA 90.7 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3ccccc3-c3ccccc3)c(N)nc2n1
|
| CHEMBL4563086 | P37798 | 7.08 | 405.3 Da LogP 2.48 TPSA 114.2 | ✓ Ro5 | ✓ Clean |
NCC1(O)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
|
| CHEMBL4445287 | P37798 | 7.03 | 343.8 Da LogP 3.54 TPSA 99.9 | ✓ Ro5 | ✓ Clean |
CC(C)COc1cccc(Cl)c1-c1cc2cnc(N)nc2nc1N
|
| CHEMBL4551132 | P37798 | 6.89 | 314.4 Da LogP 2.92 TPSA 103.6 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3ccccc3-c3cccnc3)c(N)nc2n1
|
| CHEMBL4649844 | P31327 | 6.89 | 432.5 Da LogP 3.75 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)…
|
| CHEMBL4564355 | P37798 | 6.85 | 390.3 Da LogP 3.40 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(CO)C3)nc2n1
|
| CHEMBL4582507 | P37798 | 6.77 | 403.3 Da LogP 2.89 TPSA 111.0 | ✓ Ro5 | ✓ Clean |
NC(=O)C1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
|
| CHEMBL4638888 | P31327 | 6.77 | 423.5 Da LogP 4.00 TPSA 65.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4cc(C)[nH]c…
|
| CHEMBL57531 | P37798 | 6.75 | 395.1 Da LogP 3.38 TPSA 90.7 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
|
| CHEMBL4440951 | P37798 | 6.72 | 405.3 Da LogP 2.48 TPSA 114.2 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(N)(CO)C3)nc2n1
|
| CHEMBL4464608 | P37798 | 6.50 | 403.3 Da LogP 3.76 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
NCC1CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)CC1
|
| CHEMBL58627 | P37798 | 6.50 | 306.2 Da LogP 3.16 TPSA 90.7 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1
|
| 374 | P31327 | 6.44 | 418.4 Da LogP 3.36 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
C[C@@H]1CN(C[C@H](N1C(=O)c2ccc(cc2F)OC)C)C(=O)c…
|
| CHEMBL4634845 | P31327 | 6.44 | 402.4 Da LogP 3.66 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(C)cc3F)[C…
|
| CHEMBL4644019 | P31327 | 6.42 | 432.5 Da LogP 3.75 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(OC)cc3F)C…
|
| CHEMBL4520904 | P37798 | 6.36 | 407.3 Da LogP 3.46 TPSA 94.0 | ✓ Ro5 | ✓ Clean |
NCC1(F)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
|
| CHEMBL4634332 | P31327 | 6.27 | 418.4 Da LogP 3.36 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(OC)c(F)c3)…
|
| CHEMBL1201780 | P31327 | — | 190.2 Da LogP -1.03 TPSA 129.7 | ✓ Ro5 | ✓ Clean |
NC(=O)N[C@@H](CCC(=O)O)C(=O)O
|
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 |
|---|---|---|---|---|---|
| ZINC13862907 | 1.000 | 395.1 Da LogP 3.38 TPSA 90.7 | ✓ Ro5 | ✓ Clean |
Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1
|
| ZINC14951284 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…
|
| ZINC1532551 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…
|
| ZINC16969369 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…
|
| ZINC1700285 | 1.000 | 267.2 Da LogP 0.84 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
|
| ZINC2004353 | 1.000 | 267.2 Da LogP 0.84 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
|
| ZINC2209 | 1.000 | 203.2 Da LogP 1.33 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CC(C)=CCn1cnc(N)c2ncnc1-2
|
| ZINC2382313256 | 1.000 | 390.5 Da LogP 3.49 TPSA 65.5 | ✓ Ro5 | ✓ Clean |
Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccc(F)cc3)CC2)n1
|
| ZINC2557486 | 1.000 | 334.2 Da LogP 3.59 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl
|
| ZINC4228242 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…
|
| ZINC4353761 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…
|
| ZINC8614392 | 1.000 | 348.2 Da LogP -2.15 TPSA 180.0 | ✓ Ro5 | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…
|
| ZINC1529497 | 0.917 | 230.3 Da LogP 3.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCC(=O)O
|
| ZINC1531045 | 0.917 | 202.2 Da LogP 2.28 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCC(=O)O
|
| ZINC1593115 | 0.917 | 216.3 Da LogP 2.67 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCC(=O)O
|
| ZINC1700020 | 0.917 | 244.3 Da LogP 3.45 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCC(=O)O
|
| ZINC3860440 | 0.917 | 258.4 Da LogP 3.84 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCC(=O)O
|
| ZINC3861298 | 0.917 | 286.4 Da LogP 4.62 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCCC(=O)O
|
| ZINC5113062 | 0.917 | 272.4 Da LogP 4.23 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCCCCCCCCCCCC(=O)O
|
| ZINC1689810 | 0.853 | 266.3 Da LogP 0.24 TPSA 118.7 | ✓ Ro5 | ✓ Clean |
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
|
| ZINC1708468 | 0.853 | 357.4 Da LogP 2.50 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
|
| ZINC1845191 | 0.853 | 357.4 Da LogP 2.50 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
|
| ZINC2022596 | 0.853 | 266.3 Da LogP 0.24 TPSA 118.7 | ✓ Ro5 | ✓ Clean |
NC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O
|
| ZINC106686432 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP…
|
| ZINC12958393 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O…
|
| ZINC35024781 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…
|
| ZINC35024785 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…
|
| ZINC35024786 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)…
|
| ZINC4261903 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…
|
| ZINC80601236 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O…
|
| ZINC95921560 | 0.849 | 428.2 Da LogP -2.03 TPSA 226.5 | 2 viol. | ✓ Clean |
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)O…
|
| ZINC170610434 | 0.844 | 418.4 Da LogP 3.36 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C…
|
| ZINC170610435 | 0.844 | 418.4 Da LogP 3.36 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2C[C@H](C)N(C(=O)c3ccc(OC)cc3F)[C…
|
| ZINC170610436 | 0.844 | 418.4 Da LogP 3.36 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[…
|
| ZINC1702215 | 0.824 | 357.4 Da LogP 2.50 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
|
| ZINC1744563 | 0.824 | 357.4 Da LogP 2.50 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
|
| ZINC66267769 | 0.821 | 372.5 Da LogP 3.35 TPSA 65.5 | ✓ Ro5 | ✓ Clean |
Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1
|
| ZINC12360002 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12360703 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC12503599 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC16546165 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…
|
| ZINC31977053 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC4806433 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC53683898 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586019 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…
|
| ZINC8586020 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC8586021 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…
|
| ZINC8586022 | 0.810 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…
|
| ZINC107269764 | 0.806 | 265.3 Da LogP 1.35 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
|
| ZINC107269767 | 0.806 | 265.3 Da LogP 1.35 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)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.