Protein profile

HT085_RS00225

acetyl-CoA carboxylase biotin carboxylase subunit

Genome: NZ_AP023069.1

Gene: ESCNG_30007 E8M63_06595 TUM19854C_00360 accC Structure source: AlphaFold UniProt A0AAX2TQ28

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Amino acids 453

Annotations 5

Features 29

PDB binders 30

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00225
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: ESCNG_30007 E8M63_06595 TUM19854C_00360 accC
Status: annotated
Amino acids: 453
Structure source: AlphaFold

6.3.4.14

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0004075 Catalysis of the reaction: ATP + biotin-carboxyl-carrier protein + CO2 = ADP + phosphate + carboxybiotin-carboxyl-carrier protein. GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.

Target profile

Computed evidence for target prioritization.

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

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 Medium

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

6.3.4.14

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.
GO:0004075 Catalysis of the reaction: ATP + biotin-carboxyl-carrier protein + CO2 = ADP + phosphate + carboxybiotin-carboxyl-carrier protein.
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
1	131	FunFam	G3DSA:3.40.50.20:FF:000010	Propionyl-CoA carboxylase subunit alpha
1	445	ProSiteProfiles	PS50979	Biotin carboxylation domain profile.
1	445	InterPro	IPR011764	Biotin carboxylation domain
204	443	Gene3D	G3DSA:3.30.470.20	-
1	445	NCBIfam	TIGR00514	acetyl-CoA carboxylase biotin carboxylase subunit
1	445	InterPro	IPR004549	Acetyl-CoA carboxylase, biotin carboxylase
331	444	SUPERFAMILY	SSF51246	Rudiment single hybrid motif
331	444	InterPro	IPR011054	Rudiment single hybrid motif
154	168	ProSitePatterns	PS00866	Carbamoyl-phosphate synthase subdomain signature 1.
154	168	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
1	110	Pfam	PF00289	Biotin carboxylase, N-terminal domain
1	110	InterPro	IPR005481	Biotin carboxylase-like, N-terminal domain
1	131	Gene3D	G3DSA:3.40.50.20	-
120	317	ProSiteProfiles	PS50975	ATP-grasp fold profile.
120	317	InterPro	IPR011761	ATP-grasp fold
336	441	Pfam	PF02785	Biotin carboxylase C-terminal domain
336	441	InterPro	IPR005482	Biotin carboxylase, C-terminal
1	113	SUPERFAMILY	SSF52440	PreATP-grasp domain
1	113	InterPro	IPR016185	Pre-ATP-grasp domain superfamily
286	293	ProSitePatterns	PS00867	Carbamoyl-phosphate synthase subdomain signature 2.
286	293	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
132	203	Gene3D	G3DSA:3.30.1490.20	-
132	203	InterPro	IPR013815	ATP-grasp fold, subdomain 1
336	441	SMART	SM00878	Biotin_carb_C_2
83	347	SUPERFAMILY	SSF56059	Glutathione synthetase ATP-binding domain-like
3	447	PANTHER	PTHR48095	PYRUVATE CARBOXYLASE SUBUNIT A
115	322	Pfam	PF02786	Carbamoyl-phosphate synthase L chain, ATP binding domain
115	322	InterPro	IPR005479	Carbamoyl-phosphate synthetase large subunit-like, ATP-binding domain
132	203	FunFam	G3DSA:3.30.1490.20:FF:000003	acetyl-CoA carboxylase isoform X1

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
AlphaFold HT085_RS00225	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				0.622

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	Score	Probability
1	30.78	0.906
2	2.17	0.042
3	1.26	0.011
4	0.97	0.005

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.

95 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
3PY	4MFE	Q2K340	104.1 Da LogP -1.37 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)C(=O)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)…`
AGS	2QF7	Q2K340	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	3OUU	Q0P8W7	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)…`
BPV	4MIM	Q2K340	167.0 Da LogP 0.03 TPSA 54.4	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)Br`
BTI	3TW6	Q2K340	228.3 Da LogP 0.91 TPSA 58.2	✓ Ro5	✓ Clean	`C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2`
BYT	4M6V	Q2K340	372.5 Da LogP 0.41 TPSA 133.6	✓ Ro5	✓ Clean	`C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C…`
CAC	3OUU	Q0P8W7	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
JZK	3JZF	P24182	396.9 Da LogP 4.98 TPSA 72.9	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=O)N)Cl`
JZL	3JZI	P24182	442.0 Da LogP 3.92 TPSA 119.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNc2nc3cc(cc(c3n2C[C@@H]4CCCCC[C@@H]…`
L21	2W6Z	P24182	203.2 Da LogP 1.33 TPSA 69.6	✓ Ro5	✓ Clean	`CC(=CCn1cnc(c-2ncnc12)N)C`
L22	2W70	P24182	193.2 Da LogP 0.76 TPSA 90.7	✓ Ro5	✓ Clean	`c1cnc(nc1c2csc(n2)N)N`
L23	2W71	P24182	334.2 Da LogP 3.59 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc(cn1Cc2c(cccc2Cl)Cl)c3ccnc(n3)N`
MLT	3OUZ	Q0P8W7	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
MQM	6OI9	P24182	389.3 Da LogP 3.37 TPSA 94.0	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N…`
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`
OA1	2W6M	P24182	267.1 Da LogP 2.25 TPSA 69.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)C(=O)c2cnc(o2)N`
OA2	2W6N	P24182	307.4 Da LogP 3.10 TPSA 72.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N`
OA3	2W6O	P24182	191.2 Da LogP 1.21 TPSA 68.9	✓ Ro5	✓ Clean	`CC1(Cc2c(c(ncn2)N)C(=O)C1)C`
OA4	2W6P	P24182	250.3 Da LogP 2.77 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3`
OA5	2W6Q	P24182	247.3 Da LogP 0.49 TPSA 109.2	✓ Ro5	✓ Clean	`c1ccc(cc1)OCCOc2nc(nc(n2)N)N`
OXL	4MFD	Q2K340	88.0 Da LogP -3.51 TPSA 80.3	✓ Ro5	✓ Clean	`C(=O)(C(=O)[O-])[O-]`
PAE	3TW6	Q2K340	140.0 Da LogP -0.75 TPSA 94.8	✓ Ro5	✓ Clean	`C(C(=O)O)P(=O)(O)O`
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`
PYR	4JX5	Q2K340	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
SRT	3OUZ	Q0P8W7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=O)O)O`
TLA	3OUZ	Q0P8W7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)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`
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`
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`
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`
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`

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
ZINC13542455	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@…`
ZINC2209	1.000	203.2 Da LogP 1.33 TPSA 69.6	✓ Ro5	✓ Clean	`CC(C)=CCn1cnc(N)c2ncnc1-2`
ZINC2557486	1.000	334.2 Da LogP 3.59 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc(-c2ccnc(N)n2)cn1Cc1c(Cl)cccc1Cl`
ZINC4096827	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C…`
ZINC71756253	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]…`
ZINC71756255	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@…`
ZINC71756256	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H…`
ZINC71756257	1.000	372.5 Da LogP 0.41 TPSA 133.5	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@…`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 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	2 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	2 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	2 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	2 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	2 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	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC208820459	0.868	371.5 Da LogP 0.86 TPSA 140.3	1 viol.	✓ Clean	`N=C(O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=…`
ZINC149461335	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(…`
ZINC4899883	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC…`
ZINC504704915	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=…`
ZINC504704916	0.849	371.5 Da LogP -0.19 TPSA 139.3	✓ Ro5	✓ Clean	`NC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(…`
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(=…`
ZINC13518964	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.754	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC27309014	0.744	305.2 Da LogP 3.89 TPSA 64.7	✓ Ro5	✓ Clean	`Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1`

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.