FAIRMol

Z56765438

ID 2642

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O

Formula: C18H16N2O4 | MW: 324.33600000000007

LogP: 3.4460000000000015 | TPSA: 87.60000000000001

HBA/HBD: 5/3 | RotB: 3

InChIKey: JHMXKGMRRKUZPH-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol Resorcinol H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×2 Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene ×2 Pyrazole Benzodioxole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.014000-
DOCK_BASE_INTER_RANK-1.340040-
DOCK_BASE_INTER_RANK-1.357930-
DOCK_BASE_INTER_RANK-1.172780-
DOCK_BASE_INTER_RANK-1.026400-
DOCK_BASE_INTER_RANK-0.992234-
DOCK_BASE_INTER_RANK-1.020580-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.272585-
DOCK_FINAL_RANK0.360519-
DOCK_FINAL_RANK1.890880-
DOCK_FINAL_RANK3.044175-
DOCK_FINAL_RANK2.807879-
DOCK_FINAL_RANK4.171712-
DOCK_FINAL_RANK1.900475-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1611-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER891-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
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:ILE731-
DOCK_IFP::B:PRO121-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.641068-
DOCK_MAX_CLASH_OVERLAP0.641248-
DOCK_MAX_CLASH_OVERLAP0.640933-
DOCK_MAX_CLASH_OVERLAP0.692841-
DOCK_MAX_CLASH_OVERLAP0.641281-
DOCK_MAX_CLASH_OVERLAP0.641273-
DOCK_MAX_CLASH_OVERLAP0.665027-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.253545-
DOCK_PRE_RANK0.340666-
DOCK_PRE_RANK1.871226-
DOCK_PRE_RANK3.009534-
DOCK_PRE_RANK2.793618-
DOCK_PRE_RANK4.155336-
DOCK_PRE_RANK1.877207-
DOCK_PRIMARY_POSE_ID3787-
DOCK_PRIMARY_POSE_ID4450-
DOCK_PRIMARY_POSE_ID5158-
DOCK_PRIMARY_POSE_ID8533-
DOCK_PRIMARY_POSE_ID9227-
DOCK_PRIMARY_POSE_ID10661-
DOCK_PRIMARY_POSE_ID13993-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA34;A:GLY161;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCAFFOLDc1ccc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)cc1-
DOCK_SCORE-21.331500-
DOCK_SCORE-29.279700-
DOCK_SCORE-33.975700-
DOCK_SCORE-25.392300-
DOCK_SCORE-24.620400-
DOCK_SCORE-24.677100-
DOCK_SCORE-25.990300-
DOCK_SCORE_INTER-24.336000-
DOCK_SCORE_INTER-32.161000-
DOCK_SCORE_INTER-32.590300-
DOCK_SCORE_INTER-28.146800-
DOCK_SCORE_INTER-24.633700-
DOCK_SCORE_INTER-23.813600-
DOCK_SCORE_INTER-24.493900-
DOCK_SCORE_INTER_KCAL-5.812556-
DOCK_SCORE_INTER_KCAL-7.681526-
DOCK_SCORE_INTER_KCAL-7.784063-
DOCK_SCORE_INTER_KCAL-6.722751-
DOCK_SCORE_INTER_KCAL-5.883661-
DOCK_SCORE_INTER_KCAL-5.687783-
DOCK_SCORE_INTER_KCAL-5.850270-
DOCK_SCORE_INTER_NORM-1.014000-
DOCK_SCORE_INTER_NORM-1.340040-
DOCK_SCORE_INTER_NORM-1.357930-
DOCK_SCORE_INTER_NORM-1.172780-
DOCK_SCORE_INTER_NORM-1.026400-
DOCK_SCORE_INTER_NORM-0.992234-
DOCK_SCORE_INTER_NORM-1.020580-
DOCK_SCORE_INTRA3.004520-
DOCK_SCORE_INTRA2.881320-
DOCK_SCORE_INTRA-1.385430-
DOCK_SCORE_INTRA2.754480-
DOCK_SCORE_INTRA0.013303-
DOCK_SCORE_INTRA-0.863482-
DOCK_SCORE_INTRA-1.496360-
DOCK_SCORE_INTRA_KCAL0.717618-
DOCK_SCORE_INTRA_KCAL0.688192-
DOCK_SCORE_INTRA_KCAL-0.330904-
DOCK_SCORE_INTRA_KCAL0.657897-
DOCK_SCORE_INTRA_KCAL0.003177-
DOCK_SCORE_INTRA_KCAL-0.206239-
DOCK_SCORE_INTRA_KCAL-0.357400-
DOCK_SCORE_INTRA_NORM0.125188-
DOCK_SCORE_INTRA_NORM0.120055-
DOCK_SCORE_INTRA_NORM-0.057726-
DOCK_SCORE_INTRA_NORM0.114770-
DOCK_SCORE_INTRA_NORM0.000554-
DOCK_SCORE_INTRA_NORM-0.035978-
DOCK_SCORE_INTRA_NORM-0.062348-
DOCK_SCORE_KCAL-5.094943-
DOCK_SCORE_KCAL-6.993339-
DOCK_SCORE_KCAL-8.114960-
DOCK_SCORE_KCAL-6.064849-
DOCK_SCORE_KCAL-5.880484-
DOCK_SCORE_KCAL-5.894027-
DOCK_SCORE_KCAL-6.207679-
DOCK_SCORE_NORM-0.888812-
DOCK_SCORE_NORM-1.219990-
DOCK_SCORE_NORM-1.415650-
DOCK_SCORE_NORM-1.058010-
DOCK_SCORE_NORM-1.025850-
DOCK_SCORE_NORM-1.028210-
DOCK_SCORE_NORM-1.082930-
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_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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_FORMULAC18H16N2O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_LOGP3.446000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_MW324.336000-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_NAMEZ56765438-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_SOURCE_TPSA87.600000-
DOCK_STRAIN_DELTA15.071530-
DOCK_STRAIN_DELTA15.810288-
DOCK_STRAIN_DELTA15.630843-
DOCK_STRAIN_DELTA26.483100-
DOCK_STRAIN_DELTA10.130879-
DOCK_STRAIN_DELTA12.461366-
DOCK_STRAIN_DELTA18.683341-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT06-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT21-
EXACT_MASS324.111006992Da
FORMULAC18H16N2O4-
HBA5-
HBD3-
LOGP3.4460000000000015-
MOL_WEIGHT324.33600000000007g/mol
QED_SCORE0.6866764922110415-
ROTATABLE_BONDS3-
TPSA87.60000000000001A^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
T07 T07 selection_import_t07 1
native pose available
 0.36051882321163314 -29.2797 14 0.74 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.8908796334170939 -33.9757 12 0.63 - Best pose
T21 T21 selection_import_t21 1
native pose available
 1.9004749194382002 -25.9903 13 0.93 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.807878564222623 -24.6204 5 0.33 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.0441745044344053 -25.3923 14 0.74 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.272585015045708 -21.3315 15 0.71 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.171712409869473 -24.6771 7 0.58 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
387 0.36051882321163314 -1.34004 -29.2797 9 15 14 0.74 0.83 0.80 0.80 - no geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash Open pose
T08 — T08 1 poses · report selection_import_t08
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
417 1.8908796334170939 -1.35793 -33.9757 10 14 12 0.63 0.67 0.80 0.80 - no geometry warning; 9 clashes; 1 protein clash; 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
435 1.9004749194382002 -1.02058 -25.9903 11 17 13 0.93 0.50 0.56 0.62 - no geometry warning; 7 clashes; 1 protein clash Open pose
T14 — T14 1 poses · report selection_import_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
419 2.807878564222623 -1.0264 -24.6204 7 9 5 0.33 0.17 0.40 0.40 - no geometry warning; 6 clashes; 2 protein clashes Open pose
T13 — T13 1 poses · report selection_import_t13
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
403 3.0441745044344053 -1.17278 -25.3923 9 16 14 0.74 0.44 0.43 0.43 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.5 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
401 3.272585015045708 -1.014 -21.3315 7 16 15 0.71 0.00 0.00 0.25 - no geometry warning; 6 clashes; 2 protein clashes Open pose
T16 — T16 1 poses · report selection_import_t16
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
496 4.171712409869473 -0.992234 -24.6771 8 13 7 0.58 - - - - no geometry warning; 7 clashes; 3 protein clashes Open pose
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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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