FAIRMol

Z2940609369

ID 20

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1

Formula: C16H17NO3 | MW: 271.316

LogP: 2.232899999999999 | TPSA: 72.72

HBA/HBD: 4/4 | RotB: 2

InChIKey: WZRCQWQRFZITDX-AWEZNQCLSA-N

Recognized patterns

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

Bio motif

Catechol H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol ×3

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.444280-
DOCK_BASE_INTER_RANK-1.184860-
DOCK_BASE_INTER_RANK-1.203050-
DOCK_BASE_INTER_RANK-1.209910-
DOCK_BASE_INTER_RANK-0.945498-
DOCK_BASE_INTER_RANK-1.395020-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK0.362216-
DOCK_FINAL_RANK3.239970-
DOCK_FINAL_RANK1.851642-
DOCK_FINAL_RANK2.379524-
DOCK_FINAL_RANK1.707992-
DOCK_FINAL_RANK0.996644-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3301-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1591-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.628862-
DOCK_MAX_CLASH_OVERLAP0.628831-
DOCK_MAX_CLASH_OVERLAP0.628925-
DOCK_MAX_CLASH_OVERLAP0.628920-
DOCK_MAX_CLASH_OVERLAP0.628901-
DOCK_MAX_CLASH_OVERLAP0.628889-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK0.348811-
DOCK_PRE_RANK3.225185-
DOCK_PRE_RANK1.838500-
DOCK_PRE_RANK2.365346-
DOCK_PRE_RANK1.694361-
DOCK_PRE_RANK0.984370-
DOCK_PRIMARY_POSE_ID570-
DOCK_PRIMARY_POSE_ID3916-
DOCK_PRIMARY_POSE_ID10071-
DOCK_PRIMARY_POSE_ID11403-
DOCK_PRIMARY_POSE_ID13426-
DOCK_PRIMARY_POSE_ID14113-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:CYS159;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TRP49;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:ASP330;A:GLY195;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:SER200-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCAFFOLDc1ccc(CC2NCCc3ccccc32)cc1-
DOCK_SCORE-25.789900-
DOCK_SCORE-22.077000-
DOCK_SCORE-19.966200-
DOCK_SCORE-20.289100-
DOCK_SCORE-16.025400-
DOCK_SCORE-26.743200-
DOCK_SCORE_INTER-28.885500-
DOCK_SCORE_INTER-23.697200-
DOCK_SCORE_INTER-24.061100-
DOCK_SCORE_INTER-24.198200-
DOCK_SCORE_INTER-18.910000-
DOCK_SCORE_INTER-27.900500-
DOCK_SCORE_INTER_KCAL-6.899186-
DOCK_SCORE_INTER_KCAL-5.659981-
DOCK_SCORE_INTER_KCAL-5.746897-
DOCK_SCORE_INTER_KCAL-5.779643-
DOCK_SCORE_INTER_KCAL-4.516578-
DOCK_SCORE_INTER_KCAL-6.663923-
DOCK_SCORE_INTER_NORM-1.444280-
DOCK_SCORE_INTER_NORM-1.184860-
DOCK_SCORE_INTER_NORM-1.203050-
DOCK_SCORE_INTER_NORM-1.209910-
DOCK_SCORE_INTER_NORM-0.945498-
DOCK_SCORE_INTER_NORM-1.395020-
DOCK_SCORE_INTRA3.095560-
DOCK_SCORE_INTRA1.620110-
DOCK_SCORE_INTRA4.094860-
DOCK_SCORE_INTRA3.909100-
DOCK_SCORE_INTRA2.884580-
DOCK_SCORE_INTRA1.157310-
DOCK_SCORE_INTRA_KCAL0.739362-
DOCK_SCORE_INTRA_KCAL0.386957-
DOCK_SCORE_INTRA_KCAL0.978041-
DOCK_SCORE_INTRA_KCAL0.933673-
DOCK_SCORE_INTRA_KCAL0.688970-
DOCK_SCORE_INTRA_KCAL0.276419-
DOCK_SCORE_INTRA_NORM0.154778-
DOCK_SCORE_INTRA_NORM0.081006-
DOCK_SCORE_INTRA_NORM0.204743-
DOCK_SCORE_INTRA_NORM0.195455-
DOCK_SCORE_INTRA_NORM0.144229-
DOCK_SCORE_INTRA_NORM0.057866-
DOCK_SCORE_KCAL-6.159814-
DOCK_SCORE_KCAL-5.273003-
DOCK_SCORE_KCAL-4.768847-
DOCK_SCORE_KCAL-4.845970-
DOCK_SCORE_KCAL-3.827603-
DOCK_SCORE_KCAL-6.387506-
DOCK_SCORE_NORM-1.289500-
DOCK_SCORE_NORM-1.103850-
DOCK_SCORE_NORM-0.998310-
DOCK_SCORE_NORM-1.014460-
DOCK_SCORE_NORM-0.801269-
DOCK_SCORE_NORM-1.337160-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_FORMULAC16H17NO3-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_LOGP2.232900-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_MW271.316000-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_NAMEZ2940609369-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_SOURCE_TPSA72.720000-
DOCK_STRAIN_DELTA9.106077-
DOCK_STRAIN_DELTA10.733444-
DOCK_STRAIN_DELTA8.779310-
DOCK_STRAIN_DELTA10.033633-
DOCK_STRAIN_DELTA9.381947-
DOCK_STRAIN_DELTA7.662624-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS271.120843404Da
FORMULAC16H17NO3-
HBA4-
HBD4-
LOGP2.232899999999999-
MOL_WEIGHT271.316g/mol
QED_SCORE0.6320510540100068-
ROTATABLE_BONDS2-
TPSA72.72A^2

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
T01 T01 selection_import_t01 1
native pose available
 0.36221639848341225 -25.7899 15 0.71 - Best pose
T21 T21 selection_import_t21 1
native pose available
 0.9966439686344458 -26.7432 12 0.86 - Best pose
T20 T20 selection_import_t20 1
native pose available
 1.7079919541385997 -16.0254 7 0.88 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.8516416955895088 -19.9662 10 0.77 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.3795241040214337 -20.2891 5 0.42 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.2399702324338877 -22.077 16 0.76 - Best pose
T01 — T01 1 poses · report selection_import_t01
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
570 0.36221639848341225 -1.44428 -25.7899 9 16 15 0.71 0.40 0.40 0.40 - no geometry warning; 10 clashes; 4 protein contact clashes; 1 severe cofactor-context clash Open pose
T21 — T21 1 poses · report selection_import_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
555 0.9966439686344458 -1.39502 -26.7432 8 14 12 0.86 0.42 0.44 0.50 - no geometry warning; 9 clashes; 8 protein contact clashes Open pose
T20 — T20 1 poses · report selection_import_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
547 1.7079919541385997 -0.945498 -16.0254 5 8 7 0.88 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash Open pose
T15 — T15 1 poses · report selection_import_t15
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
585 1.8516416955895088 -1.20305 -19.9662 6 14 10 0.77 - - - - no geometry warning; 9 clashes; 1 protein clash Open pose
T17 — T17 1 poses · report selection_import_t17
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
560 2.3795241040214337 -1.20991 -20.2891 6 14 5 0.42 1.00 1.00 1.00 - no geometry warning; 10 clashes; 1 protein clash Open pose
T06 — T06 1 poses · report selection_import_t06
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
530 3.2399702324338877 -1.18486 -22.077 5 18 16 0.76 0.20 0.25 0.25 - no geometry warning; 11 clashes; 2 protein clashes Open pose
Loading PharmaFP-250 analysis…

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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