FAIRMol

OHD_MAC_41

ID 169

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (42)
2D structure

SMILES: COc1cccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)c1

Formula: C20H17N7O3 | MW: 403.40200000000016

LogP: 3.029200000000001 | TPSA: 137.67000000000002

HBA/HBD: 10/4 | RotB: 6

InChIKey: VMBBAFVMFZGRDC-YCPBAFNGSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.786242-
DOCK_BASE_INTER_RANK-0.961525-
DOCK_BASE_INTER_RANK-0.641769-
DOCK_BASE_INTER_RANK-1.004380-
DOCK_BASE_INTER_RANK-0.515336-
DOCK_BASE_INTER_RANK-0.589848-
DOCK_BASE_INTER_RANK-0.801813-
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_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.415489-
DOCK_FINAL_RANK7.909107-
DOCK_FINAL_RANK6.203211-
DOCK_FINAL_RANK5.919677-
DOCK_FINAL_RANK5.969510-
DOCK_FINAL_RANK6.297736-
DOCK_FINAL_RANK5.394432-
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:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
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:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.677259-
DOCK_MAX_CLASH_OVERLAP0.679901-
DOCK_MAX_CLASH_OVERLAP0.677695-
DOCK_MAX_CLASH_OVERLAP0.679733-
DOCK_MAX_CLASH_OVERLAP0.679680-
DOCK_MAX_CLASH_OVERLAP0.705315-
DOCK_MAX_CLASH_OVERLAP0.679887-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.047685-
DOCK_PRE_RANK7.250642-
DOCK_PRE_RANK4.990260-
DOCK_PRE_RANK4.756116-
DOCK_PRE_RANK4.591821-
DOCK_PRE_RANK4.609943-
DOCK_PRE_RANK4.592043-
DOCK_PRIMARY_POSE_ID2349-
DOCK_PRIMARY_POSE_ID5695-
DOCK_PRIMARY_POSE_ID7455-
DOCK_PRIMARY_POSE_ID13968-
DOCK_PRIMARY_POSE_ID29432-
DOCK_PRIMARY_POSE_ID43743-
DOCK_PRIMARY_POSE_ID51423-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;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_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-21.940000-
DOCK_SCORE-24.174700-
DOCK_SCORE-15.575400-
DOCK_SCORE-24.094800-
DOCK_SCORE-9.510180-
DOCK_SCORE-8.192860-
DOCK_SCORE-16.784900-
DOCK_SCORE_INTER-23.587300-
DOCK_SCORE_INTER-28.845700-
DOCK_SCORE_INTER-19.253100-
DOCK_SCORE_INTER-30.131400-
DOCK_SCORE_INTER-15.460100-
DOCK_SCORE_INTER-17.695500-
DOCK_SCORE_INTER-24.054400-
DOCK_SCORE_INTER_KCAL-5.633732-
DOCK_SCORE_INTER_KCAL-6.889680-
DOCK_SCORE_INTER_KCAL-4.598526-
DOCK_SCORE_INTER_KCAL-7.196764-
DOCK_SCORE_INTER_KCAL-3.692583-
DOCK_SCORE_INTER_KCAL-4.226499-
DOCK_SCORE_INTER_KCAL-5.745297-
DOCK_SCORE_INTER_NORM-0.786242-
DOCK_SCORE_INTER_NORM-0.961525-
DOCK_SCORE_INTER_NORM-0.641769-
DOCK_SCORE_INTER_NORM-1.004380-
DOCK_SCORE_INTER_NORM-0.515336-
DOCK_SCORE_INTER_NORM-0.589848-
DOCK_SCORE_INTER_NORM-0.801813-
DOCK_SCORE_INTRA1.647280-
DOCK_SCORE_INTRA4.544440-
DOCK_SCORE_INTRA3.677720-
DOCK_SCORE_INTRA6.036540-
DOCK_SCORE_INTRA5.949900-
DOCK_SCORE_INTRA9.502590-
DOCK_SCORE_INTRA7.269500-
DOCK_SCORE_INTRA_KCAL0.393446-
DOCK_SCORE_INTRA_KCAL1.085421-
DOCK_SCORE_INTRA_KCAL0.878409-
DOCK_SCORE_INTRA_KCAL1.441803-
DOCK_SCORE_INTRA_KCAL1.421110-
DOCK_SCORE_INTRA_KCAL2.269656-
DOCK_SCORE_INTRA_KCAL1.736291-
DOCK_SCORE_INTRA_NORM0.054909-
DOCK_SCORE_INTRA_NORM0.151481-
DOCK_SCORE_INTRA_NORM0.122591-
DOCK_SCORE_INTRA_NORM0.201218-
DOCK_SCORE_INTRA_NORM0.198330-
DOCK_SCORE_INTRA_NORM0.316753-
DOCK_SCORE_INTRA_NORM0.242317-
DOCK_SCORE_KCAL-5.240281-
DOCK_SCORE_KCAL-5.774030-
DOCK_SCORE_KCAL-3.720122-
DOCK_SCORE_KCAL-5.754947-
DOCK_SCORE_KCAL-2.271468-
DOCK_SCORE_KCAL-1.956832-
DOCK_SCORE_KCAL-4.009006-
DOCK_SCORE_NORM-0.731333-
DOCK_SCORE_NORM-0.805825-
DOCK_SCORE_NORM-0.519179-
DOCK_SCORE_NORM-0.803161-
DOCK_SCORE_NORM-0.317006-
DOCK_SCORE_NORM-0.273095-
DOCK_SCORE_NORM-0.559496-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.126564-
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_NORM0.004219-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_FORMULAC20H17N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_LOGP3.029200-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_MW403.402000-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
DOCK_SOURCE_NAMEOHD_MAC_41-
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_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_SOURCE_TPSA137.670000-
DOCK_STRAIN_DELTA18.130071-
DOCK_STRAIN_DELTA22.974418-
DOCK_STRAIN_DELTA32.215856-
DOCK_STRAIN_DELTA31.392674-
DOCK_STRAIN_DELTA34.961486-
DOCK_STRAIN_DELTA40.129885-
DOCK_STRAIN_DELTA25.373148-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS403.139287404Da
FORMULAC20H17N7O3-
HBA10-
HBD4-
LOGP3.029200000000001-
MOL_WEIGHT403.40200000000016g/mol
QED_SCORE0.21732165691561672-
ROTATABLE_BONDS6-
TPSA137.67000000000002A^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 6
native pose available
 4.415489065115561 -21.94 16 0.76 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 5.394431739714205 -16.7849 13 0.93 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 5.919676854696921 -24.0948 8 0.42 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 5.969510344493725 -9.51018 7 0.47 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 6.203211106058183 -15.5754 12 0.63 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 6.297735630010203 -8.19286 10 0.77 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 7.909107449075575 -24.1747 12 0.60 - Best pose
T02 — T02 6 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
2349 4.415489065115561 -0.786242 -21.94 3 17 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 4 protein contact clashes; moderate strain Δ 18.1 Open pose
2352 6.09809928940855 -0.824829 -19.4668 3 17 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.0 Open pose
2353 7.377159263184851 -0.772875 -18.0143 4 16 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.3 Open pose
2350 7.602411477890433 -0.748442 -19.7093 4 17 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.7 Open pose
2354 8.48231763823536 -0.71959 -22.2451 4 16 12 0.57 0.20 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
2351 12.4104422481305 -0.84906 -23.2838 5 14 10 0.48 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 30.4 Open pose
T21 — T21 6 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
1567 5.394431739714205 -0.801813 -16.7849 10 15 13 0.93 0.58 0.67 0.62 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 25.4 Open pose
1566 7.5712486459857 -0.862909 -22.2544 14 17 12 0.86 0.50 0.56 0.75 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.7 Open pose
1569 8.286004519863297 -0.796455 -20.5719 10 17 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 35.4 Open pose
1570 10.200861604228875 -0.769284 -14.0605 12 15 13 0.93 0.50 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.6 Open pose
1571 10.561094697540684 -0.887025 -22.2533 14 16 13 0.93 0.33 0.44 0.62 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 46.5 Open pose
1568 13.31944456395102 -0.757273 -13.1279 9 16 10 0.71 0.42 0.44 0.50 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 30.4 Open pose
T08 — T08 6 poses · report dockmulti_91311c650f2e_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
1115 5.919676854696921 -1.00438 -24.0948 10 14 8 0.42 0.83 0.80 0.80 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 31.4 Open pose
1114 6.161219736074408 -1.1298 -31.8256 8 14 11 0.58 0.33 0.40 0.60 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 33.8 Open pose
1116 7.106218310122811 -1.02359 -26.6374 10 14 8 0.42 0.83 0.80 0.80 - no geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 43.6 Open pose
1112 7.425256354974543 -0.987944 -23.588 9 17 15 0.79 0.67 0.60 0.60 - yes excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes; high strain Δ 30.7 Open pose
1111 10.641120231433307 -1.08015 -25.8242 9 18 14 0.74 0.50 0.60 0.80 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 35.0 Open pose
1113 11.621520734952094 -1.01458 -21.3551 10 16 13 0.68 0.50 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 46.0 Open pose
T14 — T14 6 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
1411 5.969510344493725 -0.515336 -9.51018 8 11 7 0.47 0.33 0.40 0.40 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 35.0 Open pose
1412 6.193171112562822 -0.597341 -17.1511 6 14 7 0.47 0.33 0.40 0.40 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 34.8 Open pose
1413 7.169864720885309 -0.607592 -10.7149 8 15 11 0.73 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.5 Open pose
1409 9.828971123335286 -0.615232 -11.5073 8 14 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 42.3 Open pose
1414 9.958060233475113 -0.673679 -20.1141 6 17 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.7 Open pose
1410 10.474426262384297 -0.659035 -9.96236 9 10 8 0.53 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 38.0 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
868 6.203211106058183 -0.641769 -15.5754 6 13 12 0.63 0.50 0.60 0.60 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 32.2 Open pose
870 9.37430088420389 -0.735159 -20.6119 8 11 11 0.58 0.50 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.0 Open pose
866 10.072348999583546 -0.837563 -15.4698 8 14 11 0.58 0.33 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 37.5 Open pose
867 11.362234525880062 -0.693667 -11.0106 4 14 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 35.1 Open pose
865 11.693210297672442 -0.74994 -19.7074 7 14 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 40.6 Open pose
869 11.979681131660378 -0.710697 -17.5276 6 11 11 0.58 0.33 0.20 0.60 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 31.9 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_T18
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
1656 6.297735630010203 -0.589848 -8.19286 6 14 10 0.77 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 40.1 Open pose
1654 7.364433328345507 -0.609846 -18.503 7 15 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1659 7.672192270595116 -0.575351 -17.5459 3 15 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1658 8.639852815700378 -0.584284 -13.4847 5 15 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 28.2 Open pose
1657 10.177418010988141 -0.687431 -16.7999 8 15 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 33.2 Open pose
1655 11.76129635824057 -0.630853 -10.7336 8 15 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 31.5 Open pose
T03 — T03 6 poses · report dockmulti_91311c650f2e_T03
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
2377 7.909107449075575 -0.961525 -24.1747 8 16 12 0.60 0.57 0.80 0.80 - no geometry warning; 15 clashes; 17 protein contact clashes; high strain Δ 23.0 Open pose
2381 9.027690547390716 -0.730775 -16.7509 4 12 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 39.8 Open pose
2378 10.084080591961918 -0.729942 -13.5207 6 14 11 0.55 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 35.7 Open pose
2376 10.487740224063499 -0.891043 -20.589 5 19 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 44.0 Open pose
2380 11.167140616946615 -0.715146 -13.3958 3 11 9 0.45 0.29 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 34.0 Open pose
2379 11.756233185818509 -0.773779 -19.3132 5 11 10 0.50 0.29 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 36.3 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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