FAIRMol

OHD_MAC_51

ID 362

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (30)
2D structure

SMILES: OCCCOc1ccc(Nc2ncnc3c(N/N=C/c4cc(O)c(O)c(O)c4)ncnc23)cc1

Formula: C22H21N7O5 | MW: 463.4540000000002

LogP: 2.4874 | TPSA: 178.13

HBA/HBD: 12/6 | RotB: 9

InChIKey: UHECAMFEKIPSTR-YPXUMCKCSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyrimidine Clear highlight

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol ×3 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.788134-
DOCK_BASE_INTER_RANK-0.614533-
DOCK_BASE_INTER_RANK-0.487820-
DOCK_BASE_INTER_RANK-0.916306-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.225888-
DOCK_FINAL_RANK9.534207-
DOCK_FINAL_RANK6.660987-
DOCK_FINAL_RANK7.358184-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2471-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4101-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL4081-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676743-
DOCK_MAX_CLASH_OVERLAP0.676740-
DOCK_MAX_CLASH_OVERLAP0.676327-
DOCK_MAX_CLASH_OVERLAP0.676624-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.996708-
DOCK_PRE_RANK6.328787-
DOCK_PRE_RANK5.225597-
DOCK_PRE_RANK5.409089-
DOCK_PRIMARY_POSE_ID2388-
DOCK_PRIMARY_POSE_ID29461-
DOCK_PRIMARY_POSE_ID48729-
DOCK_PRIMARY_POSE_ID51451-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LYS247;A:SER282;A:SER410;A:THR21;A:THR241;A:VAL408-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-22.782700-
DOCK_SCORE-7.950980-
DOCK_SCORE-15.841000-
DOCK_SCORE-26.346100-
DOCK_SCORE_INTER-26.796600-
DOCK_SCORE_INTER-20.894100-
DOCK_SCORE_INTER-16.585900-
DOCK_SCORE_INTER-31.154400-
DOCK_SCORE_INTER_KCAL-6.400261-
DOCK_SCORE_INTER_KCAL-4.990472-
DOCK_SCORE_INTER_KCAL-3.961476-
DOCK_SCORE_INTER_KCAL-7.441104-
DOCK_SCORE_INTER_NORM-0.788134-
DOCK_SCORE_INTER_NORM-0.614533-
DOCK_SCORE_INTER_NORM-0.487820-
DOCK_SCORE_INTER_NORM-0.916306-
DOCK_SCORE_INTRA4.013860-
DOCK_SCORE_INTRA12.943200-
DOCK_SCORE_INTRA0.744897-
DOCK_SCORE_INTRA4.808260-
DOCK_SCORE_INTRA_KCAL0.958694-
DOCK_SCORE_INTRA_KCAL3.091432-
DOCK_SCORE_INTRA_KCAL0.177916-
DOCK_SCORE_INTRA_KCAL1.148434-
DOCK_SCORE_INTRA_NORM0.118055-
DOCK_SCORE_INTRA_NORM0.380681-
DOCK_SCORE_INTRA_NORM0.021909-
DOCK_SCORE_INTRA_NORM0.141419-
DOCK_SCORE_KCAL-5.441557-
DOCK_SCORE_KCAL-1.899060-
DOCK_SCORE_KCAL-3.783559-
DOCK_SCORE_KCAL-6.292661-
DOCK_SCORE_NORM-0.670079-
DOCK_SCORE_NORM-0.233852-
DOCK_SCORE_NORM-0.465911-
DOCK_SCORE_NORM-0.774887-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_FORMULAC22H21N7O5-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBA12.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_LOGP2.487400-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_MW463.454000-
DOCK_SOURCE_NAMEOHD_MAC_51-
DOCK_SOURCE_NAMEOHD_MAC_51-
DOCK_SOURCE_NAMEOHD_MAC_51-
DOCK_SOURCE_NAMEOHD_MAC_51-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_SOURCE_TPSA178.130000-
DOCK_STRAIN_DELTA49.153005-
DOCK_STRAIN_DELTA65.423664-
DOCK_STRAIN_DELTA35.923158-
DOCK_STRAIN_DELTA44.484921-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT14-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS463.160416772Da
FORMULAC22H21N7O5-
HBA12-
HBD6-
LOGP2.4874-
MOL_WEIGHT463.4540000000002g/mol
QED_SCORE0.09292943370009361-
ROTATABLE_BONDS9-
TPSA178.13A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 6.225887896301151 -22.7827 17 0.81 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 6.660986771422163 -15.841 7 0.88 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 7.358184042088519 -26.3461 13 0.93 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 7
native pose available
 9.534206646254606 -7.95098 7 0.47 - Best pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2388 6.225887896301151 -0.788134 -22.7827 8 20 17 0.81 0.40 0.40 0.40 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 49.2 Open pose
2394 7.386600926998893 -0.79876 -26.1859 7 21 17 0.81 0.40 0.40 0.40 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 42.0 Open pose
2387 8.276387188362623 -0.83565 -21.416 7 19 15 0.71 0.40 0.40 0.40 - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 53.2 Open pose
2390 7.445723507635106 -0.827837 -19.4001 6 19 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.4 Open pose
2389 8.344115497757564 -0.763447 -20.9771 5 21 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 44.5 Open pose
2392 9.563177061149863 -0.868392 -23.2635 8 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 56.4 Open pose
2393 9.943649441224709 -0.751868 -24.7977 4 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 49.9 Open pose
2391 12.267238413773763 -0.728663 -9.70221 9 19 17 0.81 0.20 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 61.5 Open pose
T20 — T20 7 poses · report dockmulti_91311c650f2e_T20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1764 6.660986771422163 -0.48782 -15.841 8 9 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 35.9 Open pose
1759 6.771654210097704 -0.414479 -9.67013 7 10 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 52.1 Open pose
1760 6.952148708467232 -0.479882 -15.2539 7 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.7 Open pose
1762 8.538918241084044 -0.558384 -14.1675 6 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 42.7 Open pose
1763 8.791342135063829 -0.475715 -11.6905 7 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.4 Open pose
1761 9.360986313999227 -0.452125 -12.1525 6 11 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
1765 10.330881803782699 -0.513592 -14.5163 9 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 54.8 Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_T21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1595 7.358184042088519 -0.916306 -26.3461 16 19 13 0.93 0.50 0.56 0.75 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 44.5 Open pose
1600 8.336780738053376 -0.79072 -21.0205 15 19 13 0.93 0.42 0.56 0.62 - no geometry warning; 14 clashes; 11 protein contact clashes; high strain Δ 58.0 Open pose
1601 9.076901524074982 -0.645576 -19.4414 16 16 12 0.86 0.42 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 42.7 Open pose
1598 10.049264276128934 -0.736065 -19.7876 8 20 13 0.93 0.33 0.56 0.62 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 48.9 Open pose
1594 10.452663750321937 -0.729927 -21.2467 15 21 14 1.00 0.58 0.67 0.88 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 34.9 Open pose
1596 11.47500837069508 -0.691061 -11.6416 15 17 11 0.79 0.42 0.56 0.62 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 50.9 Open pose
1599 14.710405393852902 -0.668423 -13.7543 15 18 14 1.00 0.58 0.67 0.75 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 52.0 Open pose
1597 15.30754198809234 -0.734142 -14.5199 8 21 13 0.93 0.25 0.44 0.62 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 57.1 Open pose
T14 — T14 7 poses · report dockmulti_91311c650f2e_T14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1440 9.534206646254606 -0.614533 -7.95098 10 15 7 0.47 0.17 0.40 0.40 - no geometry warning; 13 clashes; 14 protein contact clashes; high strain Δ 65.4 Open pose
1441 9.975914538700424 -0.671838 -19.9977 8 12 9 0.60 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 48.0 Open pose
1445 10.504374405790966 -0.590506 -18.4791 7 17 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 52.6 Open pose
1442 11.032716948041136 -0.628987 -12.5065 11 20 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 55.5 Open pose
1443 12.039283495457042 -0.662161 -13.83 15 13 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 48.1 Open pose
1444 12.203339388523599 -0.668535 -19.3337 9 9 7 0.47 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 57.0 Open pose
1439 15.412718999037857 -0.645295 -17.599 15 18 13 0.87 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 59.5 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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