Protein profile

HT085_RS00245

carbamoyl-phosphate synthase large subunit

Genome: NZ_AP023069.1

Gene: carB TUM19854C_00390 Structure source: ColabFold

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Amino acids 1071

Annotations 2

Features 73

PDB binders 20

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00245
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: carB TUM19854C_00390
Status: annotated
Amino acids: 1071
Structure source: ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Unknown

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.

FPocket Low

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MPKRTDLKSILIIGAGPIVIGQACEFDYSGAQACKALREEGYKVILVNSNPATIMTDPEMADVTYIEPIMWQTVEKIIAKERPDAILPTMGGQTALNCALDLARNGVLAKYNVELIGATEDAIDKAEDRGRFKEAMEKIGLSCPKSFVCHTMNEALAAQEQVGFPTLIRPSFTMGGSGGGIAYNKDEFLAICERGFDASPTHELLIEQSVLGWKEYEMEVVRDKADNCIIICSIENFDPMGVHTGDSITVAPAQTLTDKEYQIMRNASLAVLREIGVDTGGSNVQFAVNPENGEMIVIEMNPRVSRSSALASKATGFPIAKVAAKLAVGFTLDELRNDITGGRTPASFEPSIDYVVTKIPRFAFEKFPAADDRLTTQMKSVGEVMAMGRTIQESFQKALRGLETGLCGFNPRSEDKAEIRRELANPGPERMLFVADAFRAGFTPEEIHEICAIDPWFLAQIEDLMKEEKSVSDGQLQDLDYAALRRLKRKGFSDKRLAQLLNVSEKEVREHRYALKLHPVYKRADTCAAEFATETAYLYSTYEEECESRPSDRKKVMILGGGPNRIGQGIEFDYCCVHAALALRESGFETIMVNCNPETVSTDFDTSDRLYFEPLTLEDVLEIVRTENPWGVIVHYGGQTPLKLANALVENGVNIIGTSADSIDAAEDRERFQKVLNDLGLRQPPNRIAHNEEEALVKAEEIGYPLVVRPSYVLGGRAMQIVHSAEALQKYMREAVQVSEDSPVLLDFFLNNAIEVDVDCVSDGKDVVIGGIMQHVEQAGIHSGDSGCSLPPYSLSEEIQDEIRRQTKAMAYALGVVGLMNVQFAVQDGVVFVLEVNPRASRTVPFVSKATGVPLAKVGARCMAGISLKEQGVEKEVVPDFYAVKEAVFPFIKFPGVDTILSPEMRSTGEVMGVGASFGEAYYKAQLGAGERLNPTGKIFLSVREEDKERVIKTAKNFQALGYGICATRGTAQYLTEHGLIVQAINKVPEGRPHIGDALKNGEIALVVNTVSSDPQSVSDSHIIRQSALQQRVPQYTTTAGGEAMSEGAKSRDYLGVYSVQELHGRLKNRN

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

73 records

Show feature table

Start	End	DB	Term	Name
931	1071	ProSiteProfiles	PS51855	MGS-like domain profile.
931	1071	InterPro	IPR011607	Methylglyoxal synthase-like domain
552	670	SUPERFAMILY	SSF52440	PreATP-grasp domain
552	670	InterPro	IPR016185	Pre-ATP-grasp domain superfamily
1069	1071	Coils	Coil	Coil
419	542	SMART	SM01096	CPSase_L_D3_2
419	542	InterPro	IPR005480	Carbamoyl-phosphate synthetase, large subunit oligomerisation domain
668	870	Pfam	PF02786	Carbamoyl-phosphate synthase L chain, ATP binding domain
668	870	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
168	180	PRINTS	PR00098	Carbamoyl-phosphate synthase protein CPSase domain signature
168	180	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
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
204	223	PRINTS	PR00098	Carbamoyl-phosphate synthase protein CPSase domain signature
204	223	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
297	326	PRINTS	PR00098	Carbamoyl-phosphate synthase protein CPSase domain signature
297	326	InterPro	IPR005483	Carbamoyl-phosphate synthase large subunit, CPSase domain
422	500	Pfam	PF02787	Carbamoyl-phosphate synthetase large chain, oligomerisation domain
422	500	InterPro	IPR005480	Carbamoyl-phosphate synthetase, large subunit oligomerisation domain
396	549	SUPERFAMILY	SSF48108	Carbamoyl phosphate synthetase, large subunit connection domain
396	549	InterPro	IPR036897	Carbamoyl-phosphate synthetase, large subunit oligomerisation domain superfamily
931	1066	SUPERFAMILY	SSF52335	Methylglyoxal synthase-like
931	1066	InterPro	IPR036914	Methylglyoxal synthase-like domain superfamily
119	403	FunFam	G3DSA:3.30.470.20:FF:000007	Carbamoyl-phosphate synthase large chain
6	1051	PANTHER	PTHR11405	CARBAMOYLTRANSFERASE FAMILY MEMBER
1	116	Gene3D	G3DSA:3.40.50.20	-
660	930	FunFam	G3DSA:3.30.470.20:FF:000013	Carbamoyl-phosphate synthase large chain
2	1046	NCBIfam	TIGR01369	carbamoyl-phosphate synthase (glutamine-hydrolyzing) large subunit
2	1046	InterPro	IPR006275	Carbamoyl-phosphate synthase, large subunit
403	548	Gene3D	G3DSA:1.10.1030.10	-
403	548	InterPro	IPR036897	Carbamoyl-phosphate synthetase, large subunit oligomerisation domain superfamily
297	304	ProSitePatterns	PS00867	Carbamoyl-phosphate synthase subdomain signature 2.
297	304	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
1	116	FunFam	G3DSA:3.40.50.20:FF:000001	Carbamoyl-phosphate synthase large chain
668	928	SUPERFAMILY	SSF56059	Glutathione synthetase ATP-binding domain-like
704	718	ProSitePatterns	PS00866	Carbamoyl-phosphate synthase subdomain signature 1.
704	718	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
133	328	ProSiteProfiles	PS50975	ATP-grasp fold profile.
133	328	InterPro	IPR011761	ATP-grasp fold
681	750	FunFam	G3DSA:3.30.1490.20:FF:000001	Carbamoyl-phosphate synthase large chain
950	1037	SMART	SM00851	MGS_2a
950	1037	InterPro	IPR011607	Methylglyoxal synthase-like domain
128	401	SUPERFAMILY	SSF56059	Glutathione synthetase ATP-binding domain-like
1	127	SUPERFAMILY	SSF52440	PreATP-grasp domain
1	127	InterPro	IPR016185	Pre-ATP-grasp domain superfamily
833	840	ProSitePatterns	PS00867	Carbamoyl-phosphate synthase subdomain signature 2.
833	840	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
405	548	FunFam	G3DSA:1.10.1030.10:FF:000002	Carbamoyl-phosphate synthase large chain
549	657	FunFam	G3DSA:3.40.50.20:FF:000003	Carbamoyl-phosphate synthase large chain
119	402	Gene3D	G3DSA:3.30.470.20	-
937	1047	CDD	cd01424	MGS_CPS_II
937	1047	InterPro	IPR033937	Carbamoyl-phosphate synthase large chain, methylglyoxal synthase-like domain
549	657	Gene3D	G3DSA:3.40.50.20	-
951	1037	Pfam	PF02142	MGS-like domain
951	1037	InterPro	IPR011607	Methylglyoxal synthase-like domain
1	1058	Hamap	MF_01210_B	Carbamoyl-phosphate synthase large chain [carB].
1	1058	InterPro	IPR006275	Carbamoyl-phosphate synthase, large subunit
5	1063	Hamap	MF_01210_A	Carbamoyl-phosphate synthase large chain [carB].
5	1063	InterPro	IPR006275	Carbamoyl-phosphate synthase, large subunit
932	1068	Gene3D	G3DSA:3.40.50.1380	-
932	1068	InterPro	IPR036914	Methylglyoxal synthase-like domain superfamily
660	930	Gene3D	G3DSA:3.30.470.20	-
1	24	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
673	864	ProSiteProfiles	PS50975	ATP-grasp fold profile.
673	864	InterPro	IPR011761	ATP-grasp fold

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...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
ColabFold HT085_RS00245	ColabFold	—	—	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
4				0.306

Ligand evidence

Ligands grouped by evidence source — prioritize those reported for this exact protein.

93 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein in the Protein Data Bank.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The UniProt column identifies the protein that carried the ligand in PDB.

Ligand	PDB structure	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
0L1	4utz	P31327	146.1 Da LogP 0.72 TPSA 74.6	✓ Ro5	✓ Clean	`C(CCC(=O)O)CC(=O)O`
3NP	4utx	P31327	119.1 Da LogP -0.26 TPSA 80.4	✓ Ro5	✓ Clean	`C(C[N+](=O)[O-])C(=O)O`
ACP	4mv8	P43873	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	1bxr	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)…`
F9V	4utv	P31327	194.2 Da LogP 1.33 TPSA 74.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CC(=O)O)C(=O)O`
GUA	4utr	P31327	132.1 Da LogP 0.33 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)CC(=O)O`
IMP	1ce8	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	4uu7	P31327	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`CC(CC(=O)O)C(=O)O`
MQV	6oi8	P43873	429.9 Da LogP 3.38 TPSA 106.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C…`
MV4	6ojh	P43873	356.4 Da LogP 2.96 TPSA 94.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N`
NLG	5dou	P31327	189.2 Da LogP -0.56 TPSA 103.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CCC(=O)O)C(=O)O`
NX6	4uua	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`
ORN	1ce8	P00968	132.2 Da LogP -0.86 TPSA 89.3	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CN`
PCT	4mv6	P43873	139.0 Da LogP -1.35 TPSA 100.6	✓ Ro5	✓ Clean	`C(C(=O)N)P(=O)(O)O`
PPF	4mv7	P43873	126.0 Da LogP -0.16 TPSA 94.8	✓ Ro5	✓ Clean	`C(=O)(O)P(=O)(O)O`
Q5A	6uel	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`
SU8	4uub	P31327	174.2 Da LogP 1.35 TPSA 74.6	✓ Ro5	✓ Clean	`CCCC[C@H](CC(=O)O)C(=O)O`
SUH	4uu7	P31327	132.1 Da LogP 0.18 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CC(=O)O)C(=O)O`
WOC	4uu8	P31327	146.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C)(CC(=O)O)C(=O)O`
Y7Y	4rzq	P43873	316.4 Da LogP 1.36 TPSA 84.9	✓ Ro5	✓ Clean	`COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O)N2)C(=…`

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
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…`
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`
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`
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`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.873	425.2 Da LogP -1.64 TPSA 223.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=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`
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)[…`
ZINC103601590	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC103601597	0.840	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC1603111	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2027042	0.840	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC2566748	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC3199210	0.840	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC12360002	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
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`
ZINC1532510	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=…`
ZINC1532511	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O…`
ZINC1532512	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O…`
ZINC1532513	0.821	304.3 Da LogP -1.60 TPSA 170.1	✓ Ro5	✓ Clean	`CC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O`
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`
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.