FAIRMol

OHD_MAC_21

ID 3163

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

SMILES: OCCCOc1cccc(Nc2[nH+]cnc3/c(=N/[NH+]=C/c4ccc(O)cc4)nc[nH]c23)c1

Formula: C22H23N7O3+2 | MW: 433.47200000000004

LogP: -0.002199999999998814 | TPSA: 143.76000000000002

HBA/HBD: 7/5 | RotB: 8

InChIKey: XUXOYNJHPKKNNS-KKMKTNMSSA-P

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol Aryl ether Ether

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.879574-
DOCK_BASE_INTER_RANK-1.257690-
DOCK_BASE_INTER_RANK-0.798467-
DOCK_BASE_INTER_RANK-0.824304-
DOCK_BASE_INTER_RANK-0.839228-
DOCK_BASE_INTER_RANK-1.036140-
DOCK_BASE_INTER_RANK-0.818089-
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_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK5.335617-
DOCK_FINAL_RANK4.921780-
DOCK_FINAL_RANK2.879338-
DOCK_FINAL_RANK4.037170-
DOCK_FINAL_RANK4.964587-
DOCK_FINAL_RANK2.244471-
DOCK_FINAL_RANK4.543690-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1391-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1381-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL441-
DOCK_IFP::B:VAL491-
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_OVERLAP0.660331-
DOCK_MAX_CLASH_OVERLAP0.691747-
DOCK_MAX_CLASH_OVERLAP0.669180-
DOCK_MAX_CLASH_OVERLAP0.660311-
DOCK_MAX_CLASH_OVERLAP0.669084-
DOCK_MAX_CLASH_OVERLAP0.669108-
DOCK_MAX_CLASH_OVERLAP0.660360-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.891121-
DOCK_PRE_RANK5.248145-
DOCK_PRE_RANK4.783171-
DOCK_PRE_RANK2.093121-
DOCK_PRE_RANK2.751539-
DOCK_PRE_RANK3.911625-
DOCK_PRE_RANK4.462543-
DOCK_PRIMARY_POSE_ID11240-
DOCK_PRIMARY_POSE_ID6399-
DOCK_PRIMARY_POSE_ID13915-
DOCK_PRIMARY_POSE_ID8452-
DOCK_PRIMARY_POSE_ID7778-
DOCK_PRIMARY_POSE_ID5777-
DOCK_PRIMARY_POSE_ID5080-
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_t21-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS95;B:MET53;B:PHE91;B:PRO50;B:PRO88;B:PRO93;B:TRP47;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN175;A:ASP161;A:ASP165;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL164-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:ASP45;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLN104;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG228;A:ARG361;A:CYS375;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR360;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:ASP139;A:GLU138;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1nc[nH]c2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCAFFOLDC(=[NH+]N=c1[nH]cnc2c(Nc3ccccc3)[nH+]cnc12)c1ccccc1-
DOCK_SCORE-25.278400-
DOCK_SCORE-21.856700-
DOCK_SCORE-14.720800-
DOCK_SCORE-19.788300-
DOCK_SCORE-31.265800-
DOCK_SCORE-19.999100-
DOCK_SCORE-24.453100-
DOCK_SCORE_INTER-28.146400-
DOCK_SCORE_INTER-25.551000-
DOCK_SCORE_INTER-40.246100-
DOCK_SCORE_INTER-26.377700-
DOCK_SCORE_INTER-26.855300-
DOCK_SCORE_INTER-33.156400-
DOCK_SCORE_INTER-26.178800-
DOCK_SCORE_INTER_KCAL-6.414281-
DOCK_SCORE_INTER_KCAL-6.722655-
DOCK_SCORE_INTER_KCAL-6.300208-
DOCK_SCORE_INTER_KCAL-6.102754-
DOCK_SCORE_INTER_KCAL-9.612620-
DOCK_SCORE_INTER_KCAL-7.919274-
DOCK_SCORE_INTER_KCAL-6.252702-
DOCK_SCORE_INTER_NORM-1.257690-
DOCK_SCORE_INTER_NORM-0.839228-
DOCK_SCORE_INTER_NORM-0.824304-
DOCK_SCORE_INTER_NORM-0.818089-
DOCK_SCORE_INTER_NORM-0.879574-
DOCK_SCORE_INTER_NORM-1.036140-
DOCK_SCORE_INTER_NORM-0.798467-
DOCK_SCORE_INTRA7.878000-
DOCK_SCORE_INTRA4.520980-
DOCK_SCORE_INTRA8.980380-
DOCK_SCORE_INTRA3.693320-
DOCK_SCORE_INTRA6.390580-
DOCK_SCORE_INTRA6.856150-
DOCK_SCORE_INTRA10.830100-
DOCK_SCORE_INTRA_KCAL0.882135-
DOCK_SCORE_INTRA_KCAL2.144928-
DOCK_SCORE_INTRA_KCAL2.586726-
DOCK_SCORE_INTRA_KCAL1.881629-
DOCK_SCORE_INTRA_KCAL1.637564-
DOCK_SCORE_INTRA_KCAL1.526364-
DOCK_SCORE_INTRA_KCAL1.079818-
DOCK_SCORE_INTRA_NORM0.199706-
DOCK_SCORE_INTRA_NORM0.115416-
DOCK_SCORE_INTRA_NORM0.214255-
DOCK_SCORE_INTRA_NORM0.338441-
DOCK_SCORE_INTRA_NORM0.246187-
DOCK_SCORE_INTRA_NORM0.280637-
DOCK_SCORE_INTRA_NORM0.141281-
DOCK_SCORE_KCAL-4.726356-
DOCK_SCORE_KCAL-5.840525-
DOCK_SCORE_KCAL-7.467711-
DOCK_SCORE_KCAL-5.220385-
DOCK_SCORE_KCAL-6.037645-
DOCK_SCORE_KCAL-4.776705-
DOCK_SCORE_KCAL-3.516004-
DOCK_SCORE_NORM-0.460026-
DOCK_SCORE_NORM-0.624973-
DOCK_SCORE_NORM-0.789950-
DOCK_SCORE_NORM-0.764158-
DOCK_SCORE_NORM-0.618383-
DOCK_SCORE_NORM-0.683023-
DOCK_SCORE_NORM-0.977055-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
DOCK_SOURCE_FORMULAC22H23N7O3+2-
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_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_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_LOGP-0.002200-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_MW433.472000-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
DOCK_SOURCE_NAMEOHD_MAC_21-
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_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_SOURCE_TPSA143.760000-
DOCK_STRAIN_DELTA65.320225-
DOCK_STRAIN_DELTA66.143823-
DOCK_STRAIN_DELTA74.650279-
DOCK_STRAIN_DELTA48.427311-
DOCK_STRAIN_DELTA50.948007-
DOCK_STRAIN_DELTA70.068719-
DOCK_STRAIN_DELTA45.282813-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT21-
DOCK_TARGETT12-
DOCK_TARGETT09-
DOCK_TARGETT17-
DOCK_TARGETT13-
DOCK_TARGETT08-
DOCK_TARGETT10-
EXACT_MASS433.18514043618006Da
FORMULAC22H23N7O3+2-
HBA7-
HBD5-
LOGP-0.002199999999998814-
MOL_WEIGHT433.47200000000004g/mol
QED_SCORE0.15030333996687362-
ROTATABLE_BONDS8-
TPSA143.76000000000002A^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
 2.244470784373827 -14.7208 9 0.43 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.8793379368286023 -19.7883 13 0.93 - Best pose
T08 T08 selection_import_t08 1
native pose available
 4.037169782378875 -31.2658 11 0.58 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.54368954996928 -21.8567 16 0.94 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.921780442364073 -25.2784 16 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.964586519044101 -19.9991 7 0.58 - Best pose
T13 T13 selection_import_t13 1
native pose available
 5.335617475749751 -24.4531 15 0.79 - 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
359 2.244470784373827 -0.798467 -14.7208 4 15 9 0.43 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 74.7 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
357 2.8793379368286023 -0.818089 -19.7883 13 18 13 0.93 0.50 0.56 0.75 - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 66.1 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
339 4.037169782378875 -1.25769 -31.2658 9 19 11 0.58 0.67 0.60 0.80 - no geometry warning; 16 clashes; 2 protein clashes; 5 cofactor-context clashes; high strain Δ 65.3 Open pose
T10 — T10 1 poses · report selection_import_t10
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
303 4.54368954996928 -0.824304 -21.8567 11 18 16 0.94 0.38 0.55 0.73 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 48.4 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
326 4.921780442364073 -1.03614 -25.2784 13 18 16 1.00 0.42 0.50 0.60 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 70.1 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
397 4.964586519044101 -0.839228 -19.9991 7 22 7 0.58 0.00 0.00 0.00 - no geometry warning; 19 clashes; 2 protein clashes; high strain Δ 45.3 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
322 5.335617475749751 -0.879574 -24.4531 11 20 15 0.79 0.33 0.43 0.43 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 50.9 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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