FAIRMol

TC343

ID 2291

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

SMILES: Cc1c(C)c(-c2cccc(O)c2)c(C)c2c1O[C@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)CN2

Formula: C28H30N4O4 | MW: 486.57200000000023

LogP: 4.949560000000006 | TPSA: 112.66000000000001

HBA/HBD: 7/4 | RotB: 5

InChIKey: CYSRYHILHONRII-NDEPHWFRSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Catechol Biphenyl H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine Phenol ×3 Aryl ether Ether

Ring system

Benzene ×3 Benzomorpholine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.809853-
DOCK_BASE_INTER_RANK-0.730653-
DOCK_BASE_INTER_RANK-0.748275-
DOCK_BASE_INTER_RANK-0.820513-
DOCK_BASE_INTER_RANK-0.721187-
DOCK_BASE_INTER_RANK-0.848876-
DOCK_BASE_INTER_RANK-0.601700-
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_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK4.017762-
DOCK_FINAL_RANK1.701976-
DOCK_FINAL_RANK4.031433-
DOCK_FINAL_RANK5.581316-
DOCK_FINAL_RANK3.875489-
DOCK_FINAL_RANK2.934781-
DOCK_FINAL_RANK3.737663-
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:ALA401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU441-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:SER871-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.628953-
DOCK_MAX_CLASH_OVERLAP0.628869-
DOCK_MAX_CLASH_OVERLAP0.628934-
DOCK_MAX_CLASH_OVERLAP0.628904-
DOCK_MAX_CLASH_OVERLAP0.628889-
DOCK_MAX_CLASH_OVERLAP0.628982-
DOCK_MAX_CLASH_OVERLAP0.628940-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.984312-
DOCK_PRE_RANK1.672581-
DOCK_PRE_RANK4.009576-
DOCK_PRE_RANK5.550520-
DOCK_PRE_RANK3.846974-
DOCK_PRE_RANK2.906030-
DOCK_PRE_RANK3.712407-
DOCK_PRIMARY_POSE_ID2938-
DOCK_PRIMARY_POSE_ID5614-
DOCK_PRIMARY_POSE_ID6990-
DOCK_PRIMARY_POSE_ID7627-
DOCK_PRIMARY_POSE_ID9057-
DOCK_PRIMARY_POSE_ID9846-
DOCK_PRIMARY_POSE_ID13153-
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_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR54;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ARG52;A:ASN125;A:GLN124;A:GLN220;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:CYS72;B:GLU45;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LYS51;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:SER87;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:THR397;A:THR463-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(C3CNc4cc(-c5ccccc5)ccc4O3)nn2)cc1-
DOCK_SCORE-23.838500-
DOCK_SCORE-21.357500-
DOCK_SCORE-22.457500-
DOCK_SCORE-24.564200-
DOCK_SCORE-22.588800-
DOCK_SCORE-24.438700-
DOCK_SCORE-16.076600-
DOCK_SCORE_INTER-29.154700-
DOCK_SCORE_INTER-26.303500-
DOCK_SCORE_INTER-26.937900-
DOCK_SCORE_INTER-29.538500-
DOCK_SCORE_INTER-25.962700-
DOCK_SCORE_INTER-30.559500-
DOCK_SCORE_INTER-21.661200-
DOCK_SCORE_INTER_KCAL-6.963483-
DOCK_SCORE_INTER_KCAL-6.282486-
DOCK_SCORE_INTER_KCAL-6.434010-
DOCK_SCORE_INTER_KCAL-7.055153-
DOCK_SCORE_INTER_KCAL-6.201087-
DOCK_SCORE_INTER_KCAL-7.299014-
DOCK_SCORE_INTER_KCAL-5.173691-
DOCK_SCORE_INTER_NORM-0.809853-
DOCK_SCORE_INTER_NORM-0.730653-
DOCK_SCORE_INTER_NORM-0.748275-
DOCK_SCORE_INTER_NORM-0.820513-
DOCK_SCORE_INTER_NORM-0.721187-
DOCK_SCORE_INTER_NORM-0.848876-
DOCK_SCORE_INTER_NORM-0.601700-
DOCK_SCORE_INTRA5.308130-
DOCK_SCORE_INTRA4.945960-
DOCK_SCORE_INTRA4.480380-
DOCK_SCORE_INTRA4.974290-
DOCK_SCORE_INTRA3.373900-
DOCK_SCORE_INTRA6.113180-
DOCK_SCORE_INTRA5.584610-
DOCK_SCORE_INTRA_KCAL1.267826-
DOCK_SCORE_INTRA_KCAL1.181323-
DOCK_SCORE_INTRA_KCAL1.070121-
DOCK_SCORE_INTRA_KCAL1.188089-
DOCK_SCORE_INTRA_KCAL0.805843-
DOCK_SCORE_INTRA_KCAL1.460109-
DOCK_SCORE_INTRA_KCAL1.333862-
DOCK_SCORE_INTRA_NORM0.147448-
DOCK_SCORE_INTRA_NORM0.137388-
DOCK_SCORE_INTRA_NORM0.124455-
DOCK_SCORE_INTRA_NORM0.138175-
DOCK_SCORE_INTRA_NORM0.093719-
DOCK_SCORE_INTRA_NORM0.169810-
DOCK_SCORE_INTRA_NORM0.155128-
DOCK_SCORE_KCAL-5.693730-
DOCK_SCORE_KCAL-5.101153-
DOCK_SCORE_KCAL-5.363884-
DOCK_SCORE_KCAL-5.867061-
DOCK_SCORE_KCAL-5.395245-
DOCK_SCORE_KCAL-5.837086-
DOCK_SCORE_KCAL-3.839832-
DOCK_SCORE_NORM-0.662181-
DOCK_SCORE_NORM-0.593265-
DOCK_SCORE_NORM-0.623820-
DOCK_SCORE_NORM-0.682339-
DOCK_SCORE_NORM-0.627468-
DOCK_SCORE_NORM-0.678852-
DOCK_SCORE_NORM-0.446571-
DOCK_SCORE_RESTR0.008068-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.007692-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000224-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000214-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_FORMULAC28H30N4O4-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_LOGP4.949560-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_MW486.572000-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_NAMETC343-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_SOURCE_TPSA112.660000-
DOCK_STRAIN_DELTA25.755792-
DOCK_STRAIN_DELTA23.145105-
DOCK_STRAIN_DELTA17.537981-
DOCK_STRAIN_DELTA24.072353-
DOCK_STRAIN_DELTA22.547003-
DOCK_STRAIN_DELTA22.708694-
DOCK_STRAIN_DELTA20.214328-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS486.22670544Da
FORMULAC28H30N4O4-
HBA7-
HBD4-
LOGP4.949560000000006-
MOL_WEIGHT486.57200000000023g/mol
QED_SCORE0.2953338514788662-
ROTATABLE_BONDS5-
TPSA112.66000000000001A^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
T09 T09 selection_import_t09 1
native pose available
 1.7019758963377631 -21.3575 10 0.48 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.9347810964604713 -24.4387 9 0.69 - Best pose
T20 T20 selection_import_t20 1
native pose available
 3.7376633077853794 -16.0766 7 0.88 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.875488679018085 -22.5888 7 0.47 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.017761737308767 -23.8385 11 0.65 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.031433399399227 -22.4575 11 0.61 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.581316289847065 -24.5642 15 0.94 - Best pose
T09 — T09 1 poses · report selection_import_t09
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
196 1.7019758963377631 -0.730653 -21.3575 7 14 10 0.48 0.29 0.33 0.33 - no geometry warning; 17 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 23.1 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
360 2.9347810964604713 -0.848876 -24.4387 12 14 9 0.69 - - - - no geometry warning; 17 clashes; 12 protein contact clashes; moderate strain Δ 22.7 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
274 3.7376633077853794 -0.6017 -16.0766 7 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 20.2 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
249 3.875488679018085 -0.721187 -22.5888 7 13 7 0.47 0.17 0.20 0.20 - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 22.5 Open pose
T05 — T05 1 poses · report selection_import_t05
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
228 4.017761737308767 -0.809853 -23.8385 5 13 11 0.65 0.43 0.33 0.60 - no geometry warning; 16 clashes; 2 protein clashes; 2 cofactor-context clashes; moderate strain Δ 25.8 Open pose
T11 — T11 1 poses · report selection_import_t11
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
216 4.031433399399227 -0.748275 -22.4575 5 18 11 0.61 0.40 0.60 0.50 - no geometry warning; 16 clashes; 2 protein clashes Open pose
T12 — T12 1 poses · report selection_import_t12
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
175 5.581316289847065 -0.820513 -24.5642 13 18 15 0.94 0.50 0.60 0.70 - no geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 24.1 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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