FAIRMol

OHD_MAC_49

ID 315

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: OCCCOc1ccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)cc1

Formula: C22H21N7O4 | MW: 447.45500000000015

LogP: 2.7818000000000014 | TPSA: 157.89999999999998

HBA/HBD: 11/5 | RotB: 9

InChIKey: FSJJMLPEAQEOIL-LUOAPIJWSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Alcohol Phenol ×2 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-0.669990-
DOCK_BASE_INTER_RANK-1.037570-
DOCK_BASE_INTER_RANK-0.701889-
DOCK_BASE_INTER_RANK-0.623513-
DOCK_BASE_INTER_RANK-0.898716-
DOCK_BASE_INTER_RANK-0.619399-
DOCK_BASE_INTER_RANK-0.714103-
DOCK_BASE_INTER_RANK-0.588532-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.661187-
DOCK_FINAL_RANK5.376156-
DOCK_FINAL_RANK10.698503-
DOCK_FINAL_RANK6.693051-
DOCK_FINAL_RANK6.876563-
DOCK_FINAL_RANK5.272218-
DOCK_FINAL_RANK6.087734-
DOCK_FINAL_RANK8.851728-
DOCK_GEOMETRY_ALERTwarning-
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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1391-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP841-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY1571-
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:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER761-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679602-
DOCK_MAX_CLASH_OVERLAP0.689855-
DOCK_MAX_CLASH_OVERLAP0.676578-
DOCK_MAX_CLASH_OVERLAP0.679380-
DOCK_MAX_CLASH_OVERLAP0.676917-
DOCK_MAX_CLASH_OVERLAP0.679571-
DOCK_MAX_CLASH_OVERLAP0.676671-
DOCK_MAX_CLASH_OVERLAP0.680520-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.518623-
DOCK_PRE_RANK4.046735-
DOCK_PRE_RANK8.207316-
DOCK_PRE_RANK5.683077-
DOCK_PRE_RANK5.592992-
DOCK_PRE_RANK4.266726-
DOCK_PRE_RANK4.608495-
DOCK_PRE_RANK6.822544-
DOCK_PRIMARY_POSE_ID2383-
DOCK_PRIMARY_POSE_ID13989-
DOCK_PRIMARY_POSE_ID16570-
DOCK_PRIMARY_POSE_ID21795-
DOCK_PRIMARY_POSE_ID24221-
DOCK_PRIMARY_POSE_ID29458-
DOCK_PRIMARY_POSE_ID33935-
DOCK_PRIMARY_POSE_ID43761-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU68;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:TYR174;A:VAL164;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:ASP139;A:GLU138;A:HIS105;A:HIS141;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU382;A:PRO340;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP84;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:SER76;B:TRP81;B:TRP92;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:CYS57;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
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_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-16.979600-
DOCK_SCORE-29.172200-
DOCK_SCORE-20.942500-
DOCK_SCORE-11.605500-
DOCK_SCORE-21.851200-
DOCK_SCORE-12.571100-
DOCK_SCORE-20.832500-
DOCK_SCORE-12.604600-
DOCK_SCORE_INTER-22.109700-
DOCK_SCORE_INTER-34.239900-
DOCK_SCORE_INTER-23.162300-
DOCK_SCORE_INTER-20.575900-
DOCK_SCORE_INTER-29.657600-
DOCK_SCORE_INTER-20.440200-
DOCK_SCORE_INTER-23.565400-
DOCK_SCORE_INTER-19.421600-
DOCK_SCORE_INTER_KCAL-5.280813-
DOCK_SCORE_INTER_KCAL-8.178063-
DOCK_SCORE_INTER_KCAL-5.532223-
DOCK_SCORE_INTER_KCAL-4.914471-
DOCK_SCORE_INTER_KCAL-7.083599-
DOCK_SCORE_INTER_KCAL-4.882060-
DOCK_SCORE_INTER_KCAL-5.628502-
DOCK_SCORE_INTER_KCAL-4.638771-
DOCK_SCORE_INTER_NORM-0.669990-
DOCK_SCORE_INTER_NORM-1.037570-
DOCK_SCORE_INTER_NORM-0.701889-
DOCK_SCORE_INTER_NORM-0.623513-
DOCK_SCORE_INTER_NORM-0.898716-
DOCK_SCORE_INTER_NORM-0.619399-
DOCK_SCORE_INTER_NORM-0.714103-
DOCK_SCORE_INTER_NORM-0.588532-
DOCK_SCORE_INTRA5.130030-
DOCK_SCORE_INTRA5.067710-
DOCK_SCORE_INTRA2.219870-
DOCK_SCORE_INTRA8.970410-
DOCK_SCORE_INTRA7.806420-
DOCK_SCORE_INTRA7.869050-
DOCK_SCORE_INTRA2.732920-
DOCK_SCORE_INTRA6.816980-
DOCK_SCORE_INTRA_KCAL1.225287-
DOCK_SCORE_INTRA_KCAL1.210402-
DOCK_SCORE_INTRA_KCAL0.530207-
DOCK_SCORE_INTRA_KCAL2.142547-
DOCK_SCORE_INTRA_KCAL1.864532-
DOCK_SCORE_INTRA_KCAL1.879491-
DOCK_SCORE_INTRA_KCAL0.652747-
DOCK_SCORE_INTRA_KCAL1.628208-
DOCK_SCORE_INTRA_NORM0.155455-
DOCK_SCORE_INTRA_NORM0.153567-
DOCK_SCORE_INTRA_NORM0.067269-
DOCK_SCORE_INTRA_NORM0.271831-
DOCK_SCORE_INTRA_NORM0.236558-
DOCK_SCORE_INTRA_NORM0.238456-
DOCK_SCORE_INTRA_NORM0.082816-
DOCK_SCORE_INTRA_NORM0.206575-
DOCK_SCORE_KCAL-4.055510-
DOCK_SCORE_KCAL-6.967663-
DOCK_SCORE_KCAL-5.002032-
DOCK_SCORE_KCAL-2.771927-
DOCK_SCORE_KCAL-5.219072-
DOCK_SCORE_KCAL-3.002557-
DOCK_SCORE_KCAL-4.975759-
DOCK_SCORE_KCAL-3.010558-
DOCK_SCORE_NORM-0.514534-
DOCK_SCORE_NORM-0.884005-
DOCK_SCORE_NORM-0.634620-
DOCK_SCORE_NORM-0.351682-
DOCK_SCORE_NORM-0.662158-
DOCK_SCORE_NORM-0.380943-
DOCK_SCORE_NORM-0.631287-
DOCK_SCORE_NORM-0.381957-
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_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_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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
DOCK_SOURCE_NAMEOHD_MAC_49-
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_RINGS4.000000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_STRAIN_DELTA31.042738-
DOCK_STRAIN_DELTA34.157027-
DOCK_STRAIN_DELTA53.519784-
DOCK_STRAIN_DELTA28.832903-
DOCK_STRAIN_DELTA33.392854-
DOCK_STRAIN_DELTA28.758195-
DOCK_STRAIN_DELTA36.653982-
DOCK_STRAIN_DELTA45.819744-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS447.16550215200004Da
FORMULAC22H21N7O4-
HBA11-
HBD5-
LOGP2.7818000000000014-
MOL_WEIGHT447.45500000000015g/mol
QED_SCORE0.111761753932417-
ROTATABLE_BONDS9-
TPSA157.89999999999998A^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
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 5.272217602177572 -12.5711 8 0.53 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 5.3761563184803975 -29.1722 13 0.68 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 6
native pose available
 5.661186910356689 -16.9796 16 0.76 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 6.087733592960246 -20.8325 9 0.69 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 6.693050935715307 -11.6055 15 0.83 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 6
native pose available
 6.876563419846403 -21.8512 15 0.94 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 8.851728172475179 -12.6046 12 0.92 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 10.698502523951737 -20.9425 11 0.52 - Best 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
1437 5.272217602177572 -0.619399 -12.5711 10 14 8 0.53 0.33 0.40 0.40 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 28.8 Open pose
1438 7.129978472676962 -0.604537 -17.435 10 14 7 0.47 0.17 0.20 0.20 - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 39.4 Open pose
1434 9.52689867912193 -0.708159 -17.5299 9 14 9 0.60 0.00 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 46.0 Open pose
1435 9.873962347653228 -0.52757 -13.3417 7 18 14 0.93 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.6 Open pose
1433 10.68554893499761 -0.564988 -17.3906 12 17 13 0.87 0.33 0.40 0.60 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 37.4 Open pose
1436 10.81452805572888 -0.749907 -21.5576 7 19 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 34.3 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
1136 5.3761563184803975 -1.03757 -29.1722 9 19 13 0.68 0.50 0.40 0.40 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 34.2 Open pose
1133 7.456439529684992 -0.98138 -29.2941 6 19 13 0.68 0.33 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 37.7 Open pose
1137 10.519071349721871 -0.911681 -26.9154 7 18 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 28.6 Open pose
1134 11.433138152552413 -0.892902 -18.6065 12 17 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 46.5 Open pose
1138 11.724960900592693 -0.88776 -26.0316 8 18 12 0.63 0.33 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 40.6 Open pose
1135 13.561600019770498 -0.943946 -24.4697 6 17 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 29.8 Open 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
2383 5.661186910356689 -0.66999 -16.9796 4 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 31.0 Open pose
2380 6.90266486138386 -0.93846 -24.4127 5 19 16 0.76 0.20 0.40 0.40 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 44.0 Open pose
2382 8.288975559722726 -0.800531 -17.5301 9 21 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.9 Open pose
2379 8.414182441280087 -0.75854 -22.8464 6 18 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 58.3 Open pose
2384 9.671403442419894 -0.798047 -25.714 3 23 18 0.86 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 45.4 Open pose
2381 16.47231149238522 -0.788956 -19.422 6 19 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 5 protein clashes; high strain Δ 33.3 Open pose
T15 — T15 6 poses · report dockmulti_91311c650f2e_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
3093 6.087733592960246 -0.714103 -20.8325 7 19 9 0.69 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 36.7 Open pose
3092 8.131174906657932 -0.587413 -4.78063 5 13 9 0.69 - - - - no geometry warning; 15 clashes; 11 protein contact clashes; high normalized intra; high strain Δ 49.9 Open pose
3091 8.989924155581708 -0.68671 -16.4543 5 15 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 36.4 Open pose
3089 9.322950779253437 -0.827347 -20.0987 7 20 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 46.5 Open pose
3090 10.868890301044354 -0.73511 -12.8305 7 15 9 0.69 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 47.1 Open pose
3088 10.877206373190985 -0.648132 -19.2108 10 15 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 40.7 Open pose
T11 — T11 6 poses · report dockmulti_91311c650f2e_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
1279 6.693050935715307 -0.623513 -11.6055 5 17 15 0.83 0.20 0.20 0.25 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 28.8 Open pose
1280 6.85431606014412 -0.732155 -19.3364 5 17 15 0.83 0.20 0.20 0.25 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 43.0 Open pose
1281 8.74322575822097 -0.543248 -12.0075 2 16 15 0.83 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 33.9 Open pose
1277 12.859984751361539 -0.65326 -19.8417 9 12 11 0.61 0.80 0.80 0.75 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 40.8 Open pose
1278 13.833745118981833 -0.567981 -12.0984 10 17 13 0.72 0.40 0.60 0.50 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 46.4 Open pose
1282 13.837178794422499 -0.635526 -19.1703 3 20 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 47.5 Open pose
T12 — T12 6 poses · report dockmulti_91311c650f2e_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
1278 6.876563419846403 -0.898716 -21.8512 10 17 15 0.94 0.33 0.50 0.60 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 33.4 Open pose
1276 8.76884874022243 -0.897333 -26.0711 10 20 16 1.00 0.17 0.20 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 39.6 Open pose
1277 11.852421518445388 -0.777977 -18.5635 13 16 15 0.94 0.58 0.70 0.70 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 36.4 Open pose
1275 12.20533267515496 -0.870547 -26.6432 13 15 14 0.88 0.33 0.50 0.70 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 52.1 Open pose
1279 12.992975758097861 -0.954683 -19.2512 16 17 15 0.94 0.50 0.50 0.70 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 54.1 Open pose
1280 14.356001224855579 -0.758179 -17.9427 10 15 14 0.88 0.25 0.30 0.50 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 47.5 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
1674 8.851728172475179 -0.588532 -12.6046 9 18 12 0.92 - - - - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 45.8 Open pose
1675 7.408014243925034 -0.617598 -14.2461 6 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 39.1 Open pose
1676 9.268307790169079 -0.62437 -13.5737 9 18 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 40.3 Open pose
1673 9.729208433545761 -0.598379 -17.5724 6 16 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 55.3 Open pose
1677 12.966217665825846 -0.46472 -6.77463 4 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 43.5 Open pose
1678 14.416682038046902 -0.663488 -20.2658 8 17 12 0.92 - - - - yes excluded; geometry warning; 12 clashes; 5 protein clashes; high strain Δ 57.8 Open pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_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
1373 10.698502523951737 -0.701889 -20.9425 4 15 11 0.52 0.14 0.17 0.17 - no geometry warning; 16 clashes; 19 protein contact clashes; high strain Δ 53.5 Open pose
1374 10.394707016532841 -0.788008 -18.4675 6 16 11 0.52 0.29 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 53.7 Open pose
1376 11.561817539720902 -0.673251 -13.2733 7 16 10 0.48 0.29 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 58.3 Open pose
1378 11.829471588874098 -0.739542 -22.8624 4 15 10 0.48 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 43.6 Open pose
1375 13.551777769287686 -0.762415 -19.5141 10 17 12 0.57 0.29 0.33 0.33 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 33.0 Open pose
1377 14.813086506112299 -0.788752 -19.2509 8 18 12 0.57 0.29 0.33 0.33 - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 37.8 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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