FAIRMol

OHD_MAC_46

ID 980

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4cccnc4)ncnc23)cc1O

Formula: C18H14N8O2 | MW: 374.3640000000001

LogP: 2.4156 | TPSA: 141.33

HBA/HBD: 10/4 | RotB: 5

InChIKey: ZRKXIOHNAUHEOY-HCBMXOAHSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×6 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Imine

Ring system

Benzene Pyridine Pyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.797513-
DOCK_BASE_INTER_RANK-1.178460-
DOCK_BASE_INTER_RANK-0.908052-
DOCK_BASE_INTER_RANK-0.887244-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.151765-
DOCK_FINAL_RANK5.694221-
DOCK_FINAL_RANK7.414904-
DOCK_FINAL_RANK7.267478-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:THR3901-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL3921-
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_MAX_CLASH_OVERLAP0.705626-
DOCK_MAX_CLASH_OVERLAP0.677809-
DOCK_MAX_CLASH_OVERLAP0.680398-
DOCK_MAX_CLASH_OVERLAP0.719950-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.409233-
DOCK_PRE_RANK4.376890-
DOCK_PRE_RANK6.504812-
DOCK_PRE_RANK6.668649-
DOCK_PRIMARY_POSE_ID7465-
DOCK_PRIMARY_POSE_ID13976-
DOCK_PRIMARY_POSE_ID26625-
DOCK_PRIMARY_POSE_ID51437-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG277;A:ASN327;A:ASP332;A:CYS328;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:THR390;A:TYR331;A:TYR389;A:VAL392-
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(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCORE-18.219900-
DOCK_SCORE-30.530700-
DOCK_SCORE-20.044400-
DOCK_SCORE-16.161900-
DOCK_SCORE_INTER-22.330400-
DOCK_SCORE_INTER-32.996900-
DOCK_SCORE_INTER-25.425500-
DOCK_SCORE_INTER-24.842800-
DOCK_SCORE_INTER_KCAL-5.333527-
DOCK_SCORE_INTER_KCAL-7.881178-
DOCK_SCORE_INTER_KCAL-6.072779-
DOCK_SCORE_INTER_KCAL-5.933603-
DOCK_SCORE_INTER_NORM-0.797513-
DOCK_SCORE_INTER_NORM-1.178460-
DOCK_SCORE_INTER_NORM-0.908052-
DOCK_SCORE_INTER_NORM-0.887244-
DOCK_SCORE_INTRA4.110460-
DOCK_SCORE_INTRA2.466200-
DOCK_SCORE_INTRA5.381100-
DOCK_SCORE_INTRA8.680910-
DOCK_SCORE_INTRA_KCAL0.981767-
DOCK_SCORE_INTRA_KCAL0.589042-
DOCK_SCORE_INTRA_KCAL1.285254-
DOCK_SCORE_INTRA_KCAL2.073401-
DOCK_SCORE_INTRA_NORM0.146802-
DOCK_SCORE_INTRA_NORM0.088079-
DOCK_SCORE_INTRA_NORM0.192182-
DOCK_SCORE_INTRA_NORM0.310033-
DOCK_SCORE_KCAL-4.351750-
DOCK_SCORE_KCAL-7.292136-
DOCK_SCORE_KCAL-4.787525-
DOCK_SCORE_KCAL-3.860205-
DOCK_SCORE_NORM-0.650711-
DOCK_SCORE_NORM-1.090380-
DOCK_SCORE_NORM-0.715870-
DOCK_SCORE_NORM-0.577211-
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_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_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_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC18H14N8O2-
DOCK_SOURCE_FORMULAC18H14N8O2-
DOCK_SOURCE_FORMULAC18H14N8O2-
DOCK_SOURCE_FORMULAC18H14N8O2-
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_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP2.415600-
DOCK_SOURCE_LOGP2.415600-
DOCK_SOURCE_LOGP2.415600-
DOCK_SOURCE_LOGP2.415600-
DOCK_SOURCE_MW374.364000-
DOCK_SOURCE_MW374.364000-
DOCK_SOURCE_MW374.364000-
DOCK_SOURCE_MW374.364000-
DOCK_SOURCE_NAMEOHD_MAC_46-
DOCK_SOURCE_NAMEOHD_MAC_46-
DOCK_SOURCE_NAMEOHD_MAC_46-
DOCK_SOURCE_NAMEOHD_MAC_46-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA141.330000-
DOCK_SOURCE_TPSA141.330000-
DOCK_SOURCE_TPSA141.330000-
DOCK_SOURCE_TPSA141.330000-
DOCK_STRAIN_DELTA24.375528-
DOCK_STRAIN_DELTA33.955509-
DOCK_STRAIN_DELTA27.168203-
DOCK_STRAIN_DELTA21.980471-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT21-
EXACT_MASS374.12397168800004Da
FORMULAC18H14N8O2-
HBA10-
HBD4-
LOGP2.4156-
MOL_WEIGHT374.3640000000001g/mol
QED_SCORE0.23524359568592892-
ROTATABLE_BONDS5-
TPSA141.33A^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
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 5.151764811412993 -18.2199 11 0.58 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 6
native pose available
 5.694220904721237 -30.5307 12 0.63 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 7.267477622857065 -16.1619 13 0.93 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 7.414903963062568 -20.0444 13 0.68 - Best 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
878 5.151764811412993 -0.797513 -18.2199 4 11 11 0.58 0.33 0.40 0.40 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 24.4 Open pose
880 5.983531140926949 -0.705043 -13.9413 4 11 11 0.58 0.33 0.40 0.40 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 30.4 Open pose
881 8.260508591184918 -0.715247 -18.3194 2 13 13 0.68 0.00 0.00 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 23.8 Open pose
882 8.837321834503404 -0.854772 -15.2388 7 13 9 0.47 0.33 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.0 Open pose
879 9.917960979683405 -0.859654 -22.7368 8 13 13 0.68 0.50 0.40 0.80 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 24.4 Open pose
883 11.094780032477365 -0.801976 -15.4882 6 13 13 0.68 0.33 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 34.9 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
1123 5.694220904721237 -1.17846 -30.5307 7 15 12 0.63 0.33 0.40 0.40 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 34.0 Open pose
1122 7.831646225438104 -1.26081 -32.3451 11 16 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 20.9 Open pose
1124 8.124710367781676 -1.34752 -35.2625 10 15 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 18.6 Open pose
1120 8.23663025844888 -1.21123 -28.3664 8 17 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.6 Open pose
1125 8.377764478916168 -1.07186 -27.4605 10 18 14 0.74 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1121 9.062731677201793 -1.1159 -28.415 6 15 11 0.58 0.50 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 23.9 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
1581 7.267477622857065 -0.887244 -16.1619 10 15 13 0.93 0.58 0.56 0.62 - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 22.0 Open pose
1586 7.589349558442824 -0.992616 -25.644 15 15 13 0.93 0.67 0.67 0.75 - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 31.1 Open pose
1584 7.21115482623696 -0.835791 -19.8884 11 15 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.6 Open pose
1582 7.228672952198619 -1.011 -20.7076 15 16 13 0.93 0.67 0.67 0.75 - yes excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; high strain Δ 36.8 Open pose
1585 8.838518981129381 -0.834553 -18.4089 13 15 13 0.93 0.67 0.67 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
1583 10.855453592613786 -0.766744 -18.3666 14 14 13 0.93 0.67 0.67 0.75 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 17.2 Open pose
T13 — T13 6 poses · report dockmulti_91311c650f2e_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
1176 7.414903963062568 -0.908052 -20.0444 10 19 13 0.68 0.67 0.86 0.86 - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 27.2 Open pose
1177 8.275512512475922 -1.12345 -29.739 14 23 16 0.84 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.3 Open pose
1173 9.501258788101971 -1.08173 -29.0657 16 21 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.0 Open pose
1172 9.585146496999934 -0.935562 -18.0715 14 20 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.9 Open pose
1174 10.803856422427396 -0.915727 -18.8171 11 22 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 28.3 Open pose
1175 16.158590208868393 -0.879257 -18.5992 16 20 13 0.68 0.56 0.57 0.57 - yes excluded; geometry warning; 15 clashes; 5 protein clashes; high strain Δ 30.8 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.